N-(1-benzylpiperidin-4-yl)-3-methoxy-4-[[5-methyl-9-(2-methylphenyl)-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]benzamide

C35H39N7O3 — CID 58153862

About N-(1-benzylpiperidin-4-yl)-3-methoxy-4-[[5-methyl-9-(2-methylphenyl)-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]benzamide

N-(1-benzylpiperidin-4-yl)-3-methoxy-4-[[5-methyl-9-(2-methylphenyl)-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]benzamide (PubChem CID 58153862) has the molecular formula C35H39N7O3 and a molecular weight of 605.74 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-3-methoxy-4-[[5-methyl-9-(2-methylphenyl)-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-(1-benzylpiperidin-4-yl)-3-methoxy-4-[[5-methyl-9-(2-methylphenyl)-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]benzamide
• PubChem CID: 58153862
• Molecular Formula: C35H39N7O3
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.31
• IUPAC Name: N-(1-benzylpiperidin-4-yl)-3-methoxy-4-[[5-methyl-9-(2-methylphenyl)-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]benzamide
• SMILES: COc1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)ccc1Nc1ncc2c(n1)N(c1ccccc1C)CCC(=O)N2C
• InChI: InChI=1S/C35H39N7O3/c1-24-9-7-8-12-29(24)42-20-17-32(43)40(2)30-22-36-35(39-33(30)42)38-28-14-13-26(21-31(28)45-3)34(44)37-27-15-18-41(19-16-27)23-25-10-5-4-6-11-25/h4-14,21-22,27H,15-20,23H2,1-3H3,(H,37,44)(H,36,38,39)
• InChIKey: NFRRVOPAHDVZQD-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(1-benzylpiperidin-4-yl)-3-methoxy-4-[[5-methyl-9-(2-methylphenyl)-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]benzamide (CID 58153862) is N-(1-benzylpiperidin-4-yl)-3-methoxy-4-[[5-methyl-9-(2-methylphenyl)-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]benzamide.

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

The canonical SMILES for N-(1-benzylpiperidin-4-yl)-3-methoxy-4-[[5-methyl-9-(2-methylphenyl)-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]benzamide is COc1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)ccc1Nc1ncc2c(n1)N(c1ccccc1C)CCC(=O)N2C.

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

The InChIKey is NFRRVOPAHDVZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N7O3/c1-24-9-7-8-12-29(24)42-20-17-32(43)40(2)30-22-36-35(39-33(30)42)38-28-14-13-26(21-31(28)45-3)34(44)37-27-15-18-41(19-16-27)23-25-10-5-4-6-11-25/h4-14,21-22,27H,15-20,23H2,1-3H3,(H,37,44)(H,36,38,39).

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

N-(1-benzylpiperidin-4-yl)-3-methoxy-4-[[5-methyl-9-(2-methylphenyl)-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]benzamide has a molecular weight of 605.74 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylpiperidin-4-yl)-3-methoxy-4-[[5-methyl-9-(2-methylphenyl)-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]benzamide is sourced from PubChem (CID 58153862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).