2-amino-3-N-(1-benzylpiperidin-4-yl)-5-N-(1-butylpiperidin-4-yl)-8-methoxy-4-phenylquinoline-3,5-dicarboxamide

C39H48N6O3 — CID 67629825

About 2-amino-3-N-(1-benzylpiperidin-4-yl)-5-N-(1-butylpiperidin-4-yl)-8-methoxy-4-phenylquinoline-3,5-dicarboxamide

2-amino-3-N-(1-benzylpiperidin-4-yl)-5-N-(1-butylpiperidin-4-yl)-8-methoxy-4-phenylquinoline-3,5-dicarboxamide (PubChem CID 67629825) has the molecular formula C39H48N6O3 and a molecular weight of 648.85 g/mol. Its IUPAC name is 2-amino-3-N-(1-benzylpiperidin-4-yl)-5-N-(1-butylpiperidin-4-yl)-8-methoxy-4-phenylquinoline-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-amino-3-N-(1-benzylpiperidin-4-yl)-5-N-(1-butylpiperidin-4-yl)-8-methoxy-4-phenylquinoline-3,5-dicarboxamide
• PubChem CID: 67629825
• Molecular Formula: C39H48N6O3
• Molecular Weight: 648.85 g/mol
• Exact Mass: 648.38
• IUPAC Name: 2-amino-3-N-(1-benzylpiperidin-4-yl)-5-N-(1-butylpiperidin-4-yl)-8-methoxy-4-phenylquinoline-3,5-dicarboxamide
• SMILES: CCCCN1CCC(NC(=O)c2ccc(OC)c3nc(N)c(C(=O)NC4CCN(Cc5ccccc5)CC4)c(-c4ccccc4)c23)CC1
• InChI: InChI=1S/C39H48N6O3/c1-3-4-21-44-22-17-29(18-23-44)41-38(46)31-15-16-32(48-2)36-34(31)33(28-13-9-6-10-14-28)35(37(40)43-36)39(47)42-30-19-24-45(25-20-30)26-27-11-7-5-8-12-27/h5-16,29-30H,3-4,17-26H2,1-2H3,(H2,40,43)(H,41,46)(H,42,47)
• InChIKey: RJNAEYOBBXIWNI-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 112.82 Ų
• H-Bond Donors: 3
• 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	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-N-(1-benzylpiperidin-4-yl)-5-N-(1-butylpiperidin-4-yl)-8-methoxy-4-phenylquinoline-3,5-dicarboxamide?

The IUPAC name of 2-amino-3-N-(1-benzylpiperidin-4-yl)-5-N-(1-butylpiperidin-4-yl)-8-methoxy-4-phenylquinoline-3,5-dicarboxamide (CID 67629825) is 2-amino-3-N-(1-benzylpiperidin-4-yl)-5-N-(1-butylpiperidin-4-yl)-8-methoxy-4-phenylquinoline-3,5-dicarboxamide.

What is the SMILES notation for 2-amino-3-N-(1-benzylpiperidin-4-yl)-5-N-(1-butylpiperidin-4-yl)-8-methoxy-4-phenylquinoline-3,5-dicarboxamide?

The canonical SMILES for 2-amino-3-N-(1-benzylpiperidin-4-yl)-5-N-(1-butylpiperidin-4-yl)-8-methoxy-4-phenylquinoline-3,5-dicarboxamide is CCCCN1CCC(NC(=O)c2ccc(OC)c3nc(N)c(C(=O)NC4CCN(Cc5ccccc5)CC4)c(-c4ccccc4)c23)CC1.

What is the InChIKey of 2-amino-3-N-(1-benzylpiperidin-4-yl)-5-N-(1-butylpiperidin-4-yl)-8-methoxy-4-phenylquinoline-3,5-dicarboxamide?

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

What are the key properties of 2-amino-3-N-(1-benzylpiperidin-4-yl)-5-N-(1-butylpiperidin-4-yl)-8-methoxy-4-phenylquinoline-3,5-dicarboxamide?

2-amino-3-N-(1-benzylpiperidin-4-yl)-5-N-(1-butylpiperidin-4-yl)-8-methoxy-4-phenylquinoline-3,5-dicarboxamide has a molecular weight of 648.85 g/mol, XLogP of 5.88, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-N-(1-benzylpiperidin-4-yl)-5-N-(1-butylpiperidin-4-yl)-8-methoxy-4-phenylquinoline-3,5-dicarboxamide is sourced from PubChem (CID 67629825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).