2-amino-N-(1-benzylpiperidin-4-yl)-N-[2-[(1-butylpiperidin-4-yl)carbamoyl]phenyl]-8-methoxyquinoline-3-carboxamide

C39H48N6O3 — CID 67629823

About 2-amino-N-(1-benzylpiperidin-4-yl)-N-[2-[(1-butylpiperidin-4-yl)carbamoyl]phenyl]-8-methoxyquinoline-3-carboxamide

2-amino-N-(1-benzylpiperidin-4-yl)-N-[2-[(1-butylpiperidin-4-yl)carbamoyl]phenyl]-8-methoxyquinoline-3-carboxamide (PubChem CID 67629823) has the molecular formula C39H48N6O3 and a molecular weight of 648.85 g/mol. Its IUPAC name is 2-amino-N-(1-benzylpiperidin-4-yl)-N-[2-[(1-butylpiperidin-4-yl)carbamoyl]phenyl]-8-methoxyquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-(1-benzylpiperidin-4-yl)-N-[2-[(1-butylpiperidin-4-yl)carbamoyl]phenyl]-8-methoxyquinoline-3-carboxamide
• PubChem CID: 67629823
• Molecular Formula: C39H48N6O3
• Molecular Weight: 648.85 g/mol
• Exact Mass: 648.38
• IUPAC Name: 2-amino-N-(1-benzylpiperidin-4-yl)-N-[2-[(1-butylpiperidin-4-yl)carbamoyl]phenyl]-8-methoxyquinoline-3-carboxamide
• SMILES: CCCCN1CCC(NC(=O)c2ccccc2N(C(=O)c2cc3cccc(OC)c3nc2N)C2CCN(Cc3ccccc3)CC2)CC1
• InChI: InChI=1S/C39H48N6O3/c1-3-4-21-43-22-17-30(18-23-43)41-38(46)32-14-8-9-15-34(32)45(31-19-24-44(25-20-31)27-28-11-6-5-7-12-28)39(47)33-26-29-13-10-16-35(48-2)36(29)42-37(33)40/h5-16,26,30-31H,3-4,17-25,27H2,1-2H3,(H2,40,42)(H,41,46)
• InChIKey: VFPCZNQDACIJHT-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 104.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.85
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1-benzylpiperidin-4-yl)-N-[2-[(1-butylpiperidin-4-yl)carbamoyl]phenyl]-8-methoxyquinoline-3-carboxamide?

The IUPAC name of 2-amino-N-(1-benzylpiperidin-4-yl)-N-[2-[(1-butylpiperidin-4-yl)carbamoyl]phenyl]-8-methoxyquinoline-3-carboxamide (CID 67629823) is 2-amino-N-(1-benzylpiperidin-4-yl)-N-[2-[(1-butylpiperidin-4-yl)carbamoyl]phenyl]-8-methoxyquinoline-3-carboxamide.

What is the SMILES notation for 2-amino-N-(1-benzylpiperidin-4-yl)-N-[2-[(1-butylpiperidin-4-yl)carbamoyl]phenyl]-8-methoxyquinoline-3-carboxamide?

The canonical SMILES for 2-amino-N-(1-benzylpiperidin-4-yl)-N-[2-[(1-butylpiperidin-4-yl)carbamoyl]phenyl]-8-methoxyquinoline-3-carboxamide is CCCCN1CCC(NC(=O)c2ccccc2N(C(=O)c2cc3cccc(OC)c3nc2N)C2CCN(Cc3ccccc3)CC2)CC1.

What is the InChIKey of 2-amino-N-(1-benzylpiperidin-4-yl)-N-[2-[(1-butylpiperidin-4-yl)carbamoyl]phenyl]-8-methoxyquinoline-3-carboxamide?

The InChIKey is VFPCZNQDACIJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N6O3/c1-3-4-21-43-22-17-30(18-23-43)41-38(46)32-14-8-9-15-34(32)45(31-19-24-44(25-20-31)27-28-11-6-5-7-12-28)39(47)33-26-29-13-10-16-35(48-2)36(29)42-37(33)40/h5-16,26,30-31H,3-4,17-25,27H2,1-2H3,(H2,40,42)(H,41,46).

What are the key properties of 2-amino-N-(1-benzylpiperidin-4-yl)-N-[2-[(1-butylpiperidin-4-yl)carbamoyl]phenyl]-8-methoxyquinoline-3-carboxamide?

2-amino-N-(1-benzylpiperidin-4-yl)-N-[2-[(1-butylpiperidin-4-yl)carbamoyl]phenyl]-8-methoxyquinoline-3-carboxamide has a molecular weight of 648.85 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-(1-benzylpiperidin-4-yl)-N-[2-[(1-butylpiperidin-4-yl)carbamoyl]phenyl]-8-methoxyquinoline-3-carboxamide is sourced from PubChem (CID 67629823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).