N-[3-[4-amino-4-(2-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxamide

C38H38F2N6O3 — CID 142008368

About N-[3-[4-amino-4-(2-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxamide

N-[3-[4-amino-4-(2-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxamide (PubChem CID 142008368) has the molecular formula C38H38F2N6O3 and a molecular weight of 664.76 g/mol. Its IUPAC name is N-[3-[4-amino-4-(2-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-amino-4-(2-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxamide
• PubChem CID: 142008368
• Molecular Formula: C38H38F2N6O3
• Molecular Weight: 664.76 g/mol
• Exact Mass: 664.30
• IUPAC Name: N-[3-[4-amino-4-(2-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxamide
• SMILES: COc1ccc(CN2C(=O)N(C(=O)NCCCN3CCC(N)(c4ccccc4C#N)CC3)C(c3ccc(F)c(F)c3)c3ccccc32)cc1
• InChI: InChI=1S/C38H38F2N6O3/c1-49-29-14-11-26(12-15-29)25-45-34-10-5-3-8-30(34)35(27-13-16-32(39)33(40)23-27)46(37(45)48)36(47)43-19-6-20-44-21-17-38(42,18-22-44)31-9-4-2-7-28(31)24-41/h2-5,7-16,23,35H,6,17-22,25,42H2,1H3,(H,43,47)
• InChIKey: NZJUZICPJYWRQG-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 114.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.76
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-4-(2-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxamide?

The IUPAC name of N-[3-[4-amino-4-(2-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxamide (CID 142008368) is N-[3-[4-amino-4-(2-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxamide.

What is the SMILES notation for N-[3-[4-amino-4-(2-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxamide?

The canonical SMILES for N-[3-[4-amino-4-(2-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxamide is COc1ccc(CN2C(=O)N(C(=O)NCCCN3CCC(N)(c4ccccc4C#N)CC3)C(c3ccc(F)c(F)c3)c3ccccc32)cc1.

What is the InChIKey of N-[3-[4-amino-4-(2-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxamide?

The InChIKey is NZJUZICPJYWRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F2N6O3/c1-49-29-14-11-26(12-15-29)25-45-34-10-5-3-8-30(34)35(27-13-16-32(39)33(40)23-27)46(37(45)48)36(47)43-19-6-20-44-21-17-38(42,18-22-44)31-9-4-2-7-28(31)24-41/h2-5,7-16,23,35H,6,17-22,25,42H2,1H3,(H,43,47).

What are the key properties of N-[3-[4-amino-4-(2-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxamide?

N-[3-[4-amino-4-(2-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxamide has a molecular weight of 664.76 g/mol, XLogP of 6.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-amino-4-(2-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxamide is sourced from PubChem (CID 142008368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).