4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxidanylidene-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]benzamide

Systemtic Name: 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxidanylidene-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]benzamide Openeye Name: 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]benzamide CAS Name: 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[[(3S)-1-methyl-3-pyrrolidinyl]methyl]benzamide IUPAC Name: 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]benzamide Traditional Name: 4-[(9-cyclopentyl-6-keto-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]benzamide Formula: C29H41N7O3 MolecularWeight: 535.68094

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CN(C2=NC(=NC=C2N(C1=O)C)NC3=C(C=C(C=C3)C(=O)NCC4CCN(C4)C)OC)C5CCCC5)C

Isomeric SMILES

CC1(CN(C2=NC(=NC=C2N(C1=O)C)NC3=C(C=C(C=C3)C(=O)NC[C@@H]4CCN(C4)C)OC)C5CCCC5)C

InChI

InChI=1S/C29H41N7O3/c1-29(2)18-36(21-8-6-7-9-21)25-23(35(4)27(29)38)16-31-28(33-25)32-22-11-10-20(14-24(22)39-5)26(37)30-15-19-12-13-34(3)17-19/h10-11,14,16,19,21H,6-9,12-13,15,17-18H2,1-5H3,(H,30,37)(H,31,32,33)/t19-/m0/s1