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

C26H35N7O5 — CID 163604096

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

4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxy-2-nitrosopropyl)-3-methoxybenzamide (PubChem CID 163604096) has the molecular formula C26H35N7O5 and a molecular weight of 525.61 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]-N-(3-hydroxy-2-nitrosopropyl)-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxy-2-nitrosopropyl)-3-methoxybenzamide
• PubChem CID: 163604096
• Molecular Formula: C26H35N7O5
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.27
• IUPAC Name: 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxy-2-nitrosopropyl)-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NCC(CO)N=O)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C
• InChI: InChI=1S/C26H35N7O5/c1-26(2)15-33(18-7-5-6-8-18)22-20(32(3)24(26)36)13-28-25(30-22)29-19-10-9-16(11-21(19)38-4)23(35)27-12-17(14-34)31-37/h9-11,13,17-18,34H,5-8,12,14-15H2,1-4H3,(H,27,35)(H,28,29,30)
• InChIKey: HAGPRPSBPPUTLW-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 149.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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]-N-(3-hydroxy-2-nitrosopropyl)-3-methoxybenzamide?

The IUPAC name of 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxy-2-nitrosopropyl)-3-methoxybenzamide (CID 163604096) is 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxy-2-nitrosopropyl)-3-methoxybenzamide.

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]-N-(3-hydroxy-2-nitrosopropyl)-3-methoxybenzamide?

The canonical SMILES for 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxy-2-nitrosopropyl)-3-methoxybenzamide is COc1cc(C(=O)NCC(CO)N=O)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]-N-(3-hydroxy-2-nitrosopropyl)-3-methoxybenzamide?

The InChIKey is HAGPRPSBPPUTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O5/c1-26(2)15-33(18-7-5-6-8-18)22-20(32(3)24(26)36)13-28-25(30-22)29-19-10-9-16(11-21(19)38-4)23(35)27-12-17(14-34)31-37/h9-11,13,17-18,34H,5-8,12,14-15H2,1-4H3,(H,27,35)(H,28,29,30).

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]-N-(3-hydroxy-2-nitrosopropyl)-3-methoxybenzamide?

4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxy-2-nitrosopropyl)-3-methoxybenzamide has a molecular weight of 525.61 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 10 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]-N-(3-hydroxy-2-nitrosopropyl)-3-methoxybenzamide is sourced from PubChem (CID 163604096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).