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

C39H48N6O3 — CID 19918423

IUPAC4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-N-(1-butylpiperidin-4-yl)-8-methoxyquinoline-3-carboxamide
SMILESCCCCN1CCC(NC(=O)c2cnc3c(OC)cccc3c2Nc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C39H48N6O3/c1-3-4-21-44-22-17-32(18-23-44)43-39(47)34-26-40-37-33(11-8-12-35(37)48-2)36(34)41-30-15-13-29(14-16-30)38(46)42-31-19-24-45(25-20-31)27-28-9-6-5-7-10-28/h5-16,26,31-32H,3-4,17-25,27H2,1-2H3,(H,40,41)(H,42,46)(H,43,47)
InChIKeyODLHXOJLLFNMJA-UHFFFAOYSA-N
MW648.85 g/mol
LogP6.38
Rot. Bonds12

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

4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-N-(1-butylpiperidin-4-yl)-8-methoxyquinoline-3-carboxamide (PubChem CID 19918423) has the molecular formula C39H48N6O3 and a molecular weight of 648.85 g/mol. Its IUPAC name is 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-N-(1-butylpiperidin-4-yl)-8-methoxyquinoline-3-carboxamide.

Molecular Properties

Compound Name4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-N-(1-butylpiperidin-4-yl)-8-methoxyquinoline-3-carboxamide
PubChem CID19918423
Molecular FormulaC39H48N6O3
Molecular Weight648.85 g/mol
Exact Mass648.38
IUPAC Name4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-N-(1-butylpiperidin-4-yl)-8-methoxyquinoline-3-carboxamide
SMILESCCCCN1CCC(NC(=O)c2cnc3c(OC)cccc3c2Nc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C39H48N6O3/c1-3-4-21-44-22-17-32(18-23-44)43-39(47)34-26-40-37-33(11-8-12-35(37)48-2)36(34)41-30-15-13-29(14-16-30)38(46)42-31-19-24-45(25-20-31)27-28-9-6-5-7-10-28/h5-16,26,31-32H,3-4,17-25,27H2,1-2H3,(H,40,41)(H,42,46)(H,43,47)
InChIKeyODLHXOJLLFNMJA-UHFFFAOYSA-N
XLogP6.38
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.85
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-N-(1-butylpiperidin-4-yl)-8-methoxyquinoline-3-carboxamide?
The IUPAC name of 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-N-(1-butylpiperidin-4-yl)-8-methoxyquinoline-3-carboxamide (CID 19918423) is 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-N-(1-butylpiperidin-4-yl)-8-methoxyquinoline-3-carboxamide.
What is the SMILES notation for 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-N-(1-butylpiperidin-4-yl)-8-methoxyquinoline-3-carboxamide?
The canonical SMILES for 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-N-(1-butylpiperidin-4-yl)-8-methoxyquinoline-3-carboxamide is CCCCN1CCC(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-butylpiperidin-4-yl)-8-methoxyquinoline-3-carboxamide?
The InChIKey is ODLHXOJLLFNMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N6O3/c1-3-4-21-44-22-17-32(18-23-44)43-39(47)34-26-40-37-33(11-8-12-35(37)48-2)36(34)41-30-15-13-29(14-16-30)38(46)42-31-19-24-45(25-20-31)27-28-9-6-5-7-10-28/h5-16,26,31-32H,3-4,17-25,27H2,1-2H3,(H,40,41)(H,42,46)(H,43,47).
What are the key properties of 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-N-(1-butylpiperidin-4-yl)-8-methoxyquinoline-3-carboxamide?
4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-N-(1-butylpiperidin-4-yl)-8-methoxyquinoline-3-carboxamide has a molecular weight of 648.85 g/mol, XLogP of 6.38, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-N-(1-butylpiperidin-4-yl)-8-methoxyquinoline-3-carboxamide is sourced from PubChem (CID 19918423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).