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

C28H40N6O4 — CID 118873106

About 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(2-methoxy-2-methylpropyl)benzamide

4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(2-methoxy-2-methylpropyl)benzamide (PubChem CID 118873106) has the molecular formula C28H40N6O4 and a molecular weight of 524.67 g/mol. Its IUPAC name is 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(2-methoxy-2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(2-methoxy-2-methylpropyl)benzamide
• PubChem CID: 118873106
• Molecular Formula: C28H40N6O4
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.31
• 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-(2-methoxy-2-methylpropyl)benzamide
• SMILES: COc1cc(C(=O)NCC(C)(C)OC)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C
• InChI: InChI=1S/C28H40N6O4/c1-27(2)17-34(19-10-8-9-11-19)23-21(33(5)25(27)36)15-29-26(32-23)31-20-13-12-18(14-22(20)37-6)24(35)30-16-28(3,4)38-7/h12-15,19H,8-11,16-17H2,1-7H3,(H,30,35)(H,29,31,32)
• InChIKey: DVEBOQNIZCIHIQ-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(2-methoxy-2-methylpropyl)benzamide?

The IUPAC name of 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(2-methoxy-2-methylpropyl)benzamide (CID 118873106) is 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(2-methoxy-2-methylpropyl)benzamide.

What is the SMILES notation for 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(2-methoxy-2-methylpropyl)benzamide?

The canonical SMILES for 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(2-methoxy-2-methylpropyl)benzamide is COc1cc(C(=O)NCC(C)(C)OC)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C.

What is the InChIKey of 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(2-methoxy-2-methylpropyl)benzamide?

The InChIKey is DVEBOQNIZCIHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O4/c1-27(2)17-34(19-10-8-9-11-19)23-21(33(5)25(27)36)15-29-26(32-23)31-20-13-12-18(14-22(20)37-6)24(35)30-16-28(3,4)38-7/h12-15,19H,8-11,16-17H2,1-7H3,(H,30,35)(H,29,31,32).

What are the key properties of 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(2-methoxy-2-methylpropyl)benzamide?

4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(2-methoxy-2-methylpropyl)benzamide has a molecular weight of 524.67 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(2-methoxy-2-methylpropyl)benzamide is sourced from PubChem (CID 118873106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).