3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxypropyl)-4-methoxybenzamide

C24H32N6O4 — CID 58153933

About 3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxypropyl)-4-methoxybenzamide

3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxypropyl)-4-methoxybenzamide (PubChem CID 58153933) has the molecular formula C24H32N6O4 and a molecular weight of 468.56 g/mol. Its IUPAC name is 3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxypropyl)-4-methoxybenzamide.

Molecular Properties

• Compound Name: 3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxypropyl)-4-methoxybenzamide
• PubChem CID: 58153933
• Molecular Formula: C24H32N6O4
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.25
• IUPAC Name: 3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxypropyl)-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NCCCO)cc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C
• InChI: InChI=1S/C24H32N6O4/c1-29-19-15-26-24(28-22(19)30(12-10-21(29)32)17-6-3-4-7-17)27-18-14-16(8-9-20(18)34-2)23(33)25-11-5-13-31/h8-9,14-15,17,31H,3-7,10-13H2,1-2H3,(H,25,33)(H,26,27,28)
• InChIKey: QKOKAUCZMMVQHC-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 119.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxypropyl)-4-methoxybenzamide?

The IUPAC name of 3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxypropyl)-4-methoxybenzamide (CID 58153933) is 3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxypropyl)-4-methoxybenzamide.

What is the SMILES notation for 3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxypropyl)-4-methoxybenzamide?

The canonical SMILES for 3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxypropyl)-4-methoxybenzamide is COc1ccc(C(=O)NCCCO)cc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C.

What is the InChIKey of 3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxypropyl)-4-methoxybenzamide?

The InChIKey is QKOKAUCZMMVQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O4/c1-29-19-15-26-24(28-22(19)30(12-10-21(29)32)17-6-3-4-7-17)27-18-14-16(8-9-20(18)34-2)23(33)25-11-5-13-31/h8-9,14-15,17,31H,3-7,10-13H2,1-2H3,(H,25,33)(H,26,27,28).

What are the key properties of 3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxypropyl)-4-methoxybenzamide?

3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxypropyl)-4-methoxybenzamide has a molecular weight of 468.56 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxypropyl)-4-methoxybenzamide is sourced from PubChem (CID 58153933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).