4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-N-[1-[6-(diethylamino)-6-oxohexyl]piperidin-4-yl]-8-methoxyquinoline-3-carboxamide

C45H59N7O4 — CID 19918421

About 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-N-[1-[6-(diethylamino)-6-oxohexyl]piperidin-4-yl]-8-methoxyquinoline-3-carboxamide

4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-N-[1-[6-(diethylamino)-6-oxohexyl]piperidin-4-yl]-8-methoxyquinoline-3-carboxamide (PubChem CID 19918421) has the molecular formula C45H59N7O4 and a molecular weight of 762.01 g/mol. Its IUPAC name is 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-N-[1-[6-(diethylamino)-6-oxohexyl]piperidin-4-yl]-8-methoxyquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-N-[1-[6-(diethylamino)-6-oxohexyl]piperidin-4-yl]-8-methoxyquinoline-3-carboxamide
• PubChem CID: 19918421
• Molecular Formula: C45H59N7O4
• Molecular Weight: 762.01 g/mol
• Exact Mass: 761.46
• IUPAC Name: 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-N-[1-[6-(diethylamino)-6-oxohexyl]piperidin-4-yl]-8-methoxyquinoline-3-carboxamide
• SMILES: CCN(CC)C(=O)CCCCCN1CCC(NC(=O)c2cnc3c(OC)cccc3c2Nc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)CC1
• InChI: InChI=1S/C45H59N7O4/c1-4-52(5-2)41(53)17-10-7-11-26-50-27-22-37(23-28-50)49-45(55)39-31-46-43-38(15-12-16-40(43)56-3)42(39)47-35-20-18-34(19-21-35)44(54)48-36-24-29-51(30-25-36)32-33-13-8-6-9-14-33/h6,8-9,12-16,18-21,31,36-37H,4-5,7,10-11,17,22-30,32H2,1-3H3,(H,46,47)(H,48,54)(H,49,55)
• InChIKey: AFIGIJWNAYQRPU-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 119.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.01
LogP ≤ 5	7.00
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 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-N-[1-[6-(diethylamino)-6-oxohexyl]piperidin-4-yl]-8-methoxyquinoline-3-carboxamide?

The IUPAC name of 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-N-[1-[6-(diethylamino)-6-oxohexyl]piperidin-4-yl]-8-methoxyquinoline-3-carboxamide (CID 19918421) is 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-N-[1-[6-(diethylamino)-6-oxohexyl]piperidin-4-yl]-8-methoxyquinoline-3-carboxamide.

What is the SMILES notation for 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-N-[1-[6-(diethylamino)-6-oxohexyl]piperidin-4-yl]-8-methoxyquinoline-3-carboxamide?

The canonical SMILES for 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-N-[1-[6-(diethylamino)-6-oxohexyl]piperidin-4-yl]-8-methoxyquinoline-3-carboxamide is CCN(CC)C(=O)CCCCCN1CCC(NC(=O)c2cnc3c(OC)cccc3c2Nc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)CC1.

What is the InChIKey of 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-N-[1-[6-(diethylamino)-6-oxohexyl]piperidin-4-yl]-8-methoxyquinoline-3-carboxamide?

The InChIKey is AFIGIJWNAYQRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59N7O4/c1-4-52(5-2)41(53)17-10-7-11-26-50-27-22-37(23-28-50)49-45(55)39-31-46-43-38(15-12-16-40(43)56-3)42(39)47-35-20-18-34(19-21-35)44(54)48-36-24-29-51(30-25-36)32-33-13-8-6-9-14-33/h6,8-9,12-16,18-21,31,36-37H,4-5,7,10-11,17,22-30,32H2,1-3H3,(H,46,47)(H,48,54)(H,49,55).

What are the key properties of 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-N-[1-[6-(diethylamino)-6-oxohexyl]piperidin-4-yl]-8-methoxyquinoline-3-carboxamide?

4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-N-[1-[6-(diethylamino)-6-oxohexyl]piperidin-4-yl]-8-methoxyquinoline-3-carboxamide has a molecular weight of 762.01 g/mol, XLogP of 7.00, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-N-[1-[6-(diethylamino)-6-oxohexyl]piperidin-4-yl]-8-methoxyquinoline-3-carboxamide is sourced from PubChem (CID 19918421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).