4-(azepan-1-yl)-N-(3-methoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

C27H31N5O2 — CID 4026439

About 4-(azepan-1-yl)-N-(3-methoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

4-(azepan-1-yl)-N-(3-methoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 4026439) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-(3-methoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 4-(azepan-1-yl)-N-(3-methoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
• PubChem CID: 4026439
• Molecular Formula: C27H31N5O2
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.25
• IUPAC Name: 4-(azepan-1-yl)-N-(3-methoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
• SMILES: COc1cccc(NC(=O)N2CCc3nc(-c4ccccc4)nc(N4CCCCCC4)c3C2)c1
• InChI: InChI=1S/C27H31N5O2/c1-34-22-13-9-12-21(18-22)28-27(33)32-17-14-24-23(19-32)26(31-15-7-2-3-8-16-31)30-25(29-24)20-10-5-4-6-11-20/h4-6,9-13,18H,2-3,7-8,14-17,19H2,1H3,(H,28,33)
• InChIKey: QSKBCGUZHAAZDV-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-(3-methoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 4-(azepan-1-yl)-N-(3-methoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 4026439) is 4-(azepan-1-yl)-N-(3-methoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 4-(azepan-1-yl)-N-(3-methoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 4-(azepan-1-yl)-N-(3-methoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is COc1cccc(NC(=O)N2CCc3nc(-c4ccccc4)nc(N4CCCCCC4)c3C2)c1.

What is the InChIKey of 4-(azepan-1-yl)-N-(3-methoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?

The InChIKey is QSKBCGUZHAAZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-34-22-13-9-12-21(18-22)28-27(33)32-17-14-24-23(19-32)26(31-15-7-2-3-8-16-31)30-25(29-24)20-10-5-4-6-11-20/h4-6,9-13,18H,2-3,7-8,14-17,19H2,1H3,(H,28,33).

What are the key properties of 4-(azepan-1-yl)-N-(3-methoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?

4-(azepan-1-yl)-N-(3-methoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-yl)-N-(3-methoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 4026439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).