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

C30H41N7O3 — CID 143809850

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

N-(1-acetylpiperidin-4-yl)-4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzamide (PubChem CID 143809850) has the molecular formula C30H41N7O3 and a molecular weight of 547.70 g/mol. Its IUPAC name is N-(1-acetylpiperidin-4-yl)-4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-(1-acetylpiperidin-4-yl)-4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzamide
• PubChem CID: 143809850
• Molecular Formula: C30H41N7O3
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.33
• IUPAC Name: N-(1-acetylpiperidin-4-yl)-4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzamide
• SMILES: CC(=O)N1CCC(NC(=O)c2ccc(Nc3ncc4c(n3)N(C3CCCC3)CC(C)(C)C(=O)N4C)c(C)c2)CC1
• InChI: InChI=1S/C30H41N7O3/c1-19-16-21(27(39)32-22-12-14-36(15-13-22)20(2)38)10-11-24(19)33-29-31-17-25-26(34-29)37(23-8-6-7-9-23)18-30(3,4)28(40)35(25)5/h10-11,16-17,22-23H,6-9,12-15,18H2,1-5H3,(H,32,39)(H,31,33,34)
• InChIKey: IOORHQCNCKSGBN-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 110.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(1-acetylpiperidin-4-yl)-4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzamide (CID 143809850) is N-(1-acetylpiperidin-4-yl)-4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzamide.

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

The canonical SMILES for N-(1-acetylpiperidin-4-yl)-4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzamide is CC(=O)N1CCC(NC(=O)c2ccc(Nc3ncc4c(n3)N(C3CCCC3)CC(C)(C)C(=O)N4C)c(C)c2)CC1.

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

The InChIKey is IOORHQCNCKSGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O3/c1-19-16-21(27(39)32-22-12-14-36(15-13-22)20(2)38)10-11-24(19)33-29-31-17-25-26(34-29)37(23-8-6-7-9-23)18-30(3,4)28(40)35(25)5/h10-11,16-17,22-23H,6-9,12-15,18H2,1-5H3,(H,32,39)(H,31,33,34).

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

N-(1-acetylpiperidin-4-yl)-4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzamide has a molecular weight of 547.70 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-acetylpiperidin-4-yl)-4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzamide is sourced from PubChem (CID 143809850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).