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

C35H33N5O3 — CID 163196239

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

N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-2-hydroxy-4-(3-hydroxyphenyl)benzamide (PubChem CID 163196239) has the molecular formula C35H33N5O3 and a molecular weight of 571.68 g/mol. Its IUPAC name is N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-2-hydroxy-4-(3-hydroxyphenyl)benzamide.

Molecular Properties

• Compound Name: N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-2-hydroxy-4-(3-hydroxyphenyl)benzamide
• PubChem CID: 163196239
• Molecular Formula: C35H33N5O3
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.26
• IUPAC Name: N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-2-hydroxy-4-(3-hydroxyphenyl)benzamide
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)c2ccc(-c3cccc(O)c3)cc2O)cc1
• InChI: InChI=1S/C35H33N5O3/c1-2-3-11-31-39-32-33(27-9-4-5-10-29(27)38-34(32)36)40(31)21-23-14-12-22(13-15-23)20-37-35(43)28-17-16-25(19-30(28)42)24-7-6-8-26(41)18-24/h4-10,12-19,41-42H,2-3,11,20-21H2,1H3,(H2,36,38)(H,37,43)
• InChIKey: PPOLLAZGKOEUCM-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 126.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-2-hydroxy-4-(3-hydroxyphenyl)benzamide (CID 163196239) is N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-2-hydroxy-4-(3-hydroxyphenyl)benzamide.

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

The canonical SMILES for N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-2-hydroxy-4-(3-hydroxyphenyl)benzamide is CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)c2ccc(-c3cccc(O)c3)cc2O)cc1.

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

The InChIKey is PPOLLAZGKOEUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O3/c1-2-3-11-31-39-32-33(27-9-4-5-10-29(27)38-34(32)36)40(31)21-23-14-12-22(13-15-23)20-37-35(43)28-17-16-25(19-30(28)42)24-7-6-8-26(41)18-24/h4-10,12-19,41-42H,2-3,11,20-21H2,1H3,(H2,36,38)(H,37,43).

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

N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-2-hydroxy-4-(3-hydroxyphenyl)benzamide has a molecular weight of 571.68 g/mol, XLogP of 6.57, 9 rotatable bonds, 4 hydrogen bond donors, and 7 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]-2-hydroxy-4-(3-hydroxyphenyl)benzamide is sourced from PubChem (CID 163196239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).