bis(4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide);4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide

C85H113N21O9 — CID 159670193

About bis(4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide);4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide

bis(4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide);4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide (PubChem CID 159670193) has the molecular formula C85H113N21O9 and a molecular weight of 1572.98 g/mol. Its IUPAC name is bis(4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide);4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: bis(4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide);4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide
• PubChem CID: 159670193
• Molecular Formula: C85H113N21O9
• Molecular Weight: 1572.98 g/mol
• Exact Mass: 1571.90
• IUPAC Name: bis(4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide);4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide
• SMILES: COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC1(CC1)C(=O)N2C.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC1(CC1)C(=O)N2C.COc1cc(C(=O)NN2CCCC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC1(CC1)C(=O)N2C
• InChI: InChI=1S/2C29H39N7O3.C27H35N7O3/c2*1-34-14-10-20(11-15-34)31-26(37)19-8-9-22(24(16-19)39-3)32-28-30-17-23-25(33-28)36(21-6-4-5-7-21)18-29(12-13-29)27(38)35(23)2;1-32-21-16-28-26(30-23(21)34(19-7-3-4-8-19)17-27(11-12-27)25(32)36)29-20-10-9-18(15-22(20)37-2)24(35)31-33-13-5-6-14-33/h2*8-9,16-17,20-21H,4-7,10-15,18H2,1-3H3,(H,31,37)(H,30,32,33);9-10,15-16,19H,3-8,11-14,17H2,1-2H3,(H,31,35)(H,28,29,30)
• InChIKey: MTXBSTVEZVNEDL-UHFFFAOYSA-N
• XLogP: 10.59
• TPSA: 308.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1572.98
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of bis(4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide);4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide?

The IUPAC name of bis(4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide);4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide (CID 159670193) is bis(4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide);4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide.

What is the SMILES notation for bis(4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide);4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide?

The canonical SMILES for bis(4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide);4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC1(CC1)C(=O)N2C.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC1(CC1)C(=O)N2C.COc1cc(C(=O)NN2CCCC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC1(CC1)C(=O)N2C.

What is the InChIKey of bis(4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide);4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide?

The InChIKey is MTXBSTVEZVNEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H39N7O3.C27H35N7O3/c2*1-34-14-10-20(11-15-34)31-26(37)19-8-9-22(24(16-19)39-3)32-28-30-17-23-25(33-28)36(21-6-4-5-7-21)18-29(12-13-29)27(38)35(23)2;1-32-21-16-28-26(30-23(21)34(19-7-3-4-8-19)17-27(11-12-27)25(32)36)29-20-10-9-18(15-22(20)37-2)24(35)31-33-13-5-6-14-33/h2*8-9,16-17,20-21H,4-7,10-15,18H2,1-3H3,(H,31,37)(H,30,32,33);9-10,15-16,19H,3-8,11-14,17H2,1-2H3,(H,31,35)(H,28,29,30).

What are the key properties of bis(4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide);4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide?

bis(4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide);4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide has a molecular weight of 1572.98 g/mol, XLogP of 10.59, 18 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide);4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 159670193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).