N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-(3-hydroxyphenyl)benzamide

C35H33N5O2 — CID 163323743

About N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-(3-hydroxyphenyl)benzamide

N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-(3-hydroxyphenyl)benzamide (PubChem CID 163323743) has the molecular formula C35H33N5O2 and a molecular weight of 555.68 g/mol. Its IUPAC name is N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-(3-hydroxyphenyl)benzamide.

Molecular Properties

• Compound Name: N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-(3-hydroxyphenyl)benzamide
• PubChem CID: 163323743
• Molecular Formula: C35H33N5O2
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.26
• IUPAC Name: N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-(3-hydroxyphenyl)benzamide
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)c2cccc(-c3cccc(O)c3)c2)cc1
• InChI: InChI=1S/C35H33N5O2/c1-2-3-14-31-39-32-33(29-12-4-5-13-30(29)38-34(32)36)40(31)22-24-17-15-23(16-18-24)21-37-35(42)27-10-6-8-25(19-27)26-9-7-11-28(41)20-26/h4-13,15-20,41H,2-3,14,21-22H2,1H3,(H2,36,38)(H,37,42)
• InChIKey: JQAJCISPYMOPPG-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 106.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-(3-hydroxyphenyl)benzamide?

The IUPAC name of N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-(3-hydroxyphenyl)benzamide (CID 163323743) is N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-(3-hydroxyphenyl)benzamide.

What is the SMILES notation for N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-(3-hydroxyphenyl)benzamide?

The canonical SMILES for N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-(3-hydroxyphenyl)benzamide is CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)c2cccc(-c3cccc(O)c3)c2)cc1.

What is the InChIKey of N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-(3-hydroxyphenyl)benzamide?

The InChIKey is JQAJCISPYMOPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O2/c1-2-3-14-31-39-32-33(29-12-4-5-13-30(29)38-34(32)36)40(31)22-24-17-15-23(16-18-24)21-37-35(42)27-10-6-8-25(19-27)26-9-7-11-28(41)20-26/h4-13,15-20,41H,2-3,14,21-22H2,1H3,(H2,36,38)(H,37,42).

What are the key properties of N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-(3-hydroxyphenyl)benzamide?

N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-(3-hydroxyphenyl)benzamide has a molecular weight of 555.68 g/mol, XLogP of 6.86, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-(3-hydroxyphenyl)benzamide is sourced from PubChem (CID 163323743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).