2-[4-[4-amino-2-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-1-yl]butyl]-1H-naphthalene-2-carboxamide

C33H33N5O2 — CID 152509827

About 2-[4-[4-amino-2-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-1-yl]butyl]-1H-naphthalene-2-carboxamide

2-[4-[4-amino-2-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-1-yl]butyl]-1H-naphthalene-2-carboxamide (PubChem CID 152509827) has the molecular formula C33H33N5O2 and a molecular weight of 531.66 g/mol. Its IUPAC name is 2-[4-[4-amino-2-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-1-yl]butyl]-1H-naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[4-amino-2-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-1-yl]butyl]-1H-naphthalene-2-carboxamide
• PubChem CID: 152509827
• Molecular Formula: C33H33N5O2
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.26
• IUPAC Name: 2-[4-[4-amino-2-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-1-yl]butyl]-1H-naphthalene-2-carboxamide
• SMILES: COc1ccc(Cc2nc3c(N)nc4ccccc4c3n2CCCCC2(C(N)=O)C=Cc3ccccc3C2)cc1
• InChI: InChI=1S/C33H33N5O2/c1-40-25-14-12-22(13-15-25)20-28-37-29-30(26-10-4-5-11-27(26)36-31(29)34)38(28)19-7-6-17-33(32(35)39)18-16-23-8-2-3-9-24(23)21-33/h2-5,8-16,18H,6-7,17,19-21H2,1H3,(H2,34,36)(H2,35,39)
• InChIKey: YFGFCKDGUJIMAT-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 109.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-amino-2-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-1-yl]butyl]-1H-naphthalene-2-carboxamide?

The IUPAC name of 2-[4-[4-amino-2-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-1-yl]butyl]-1H-naphthalene-2-carboxamide (CID 152509827) is 2-[4-[4-amino-2-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-1-yl]butyl]-1H-naphthalene-2-carboxamide.

What is the SMILES notation for 2-[4-[4-amino-2-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-1-yl]butyl]-1H-naphthalene-2-carboxamide?

The canonical SMILES for 2-[4-[4-amino-2-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-1-yl]butyl]-1H-naphthalene-2-carboxamide is COc1ccc(Cc2nc3c(N)nc4ccccc4c3n2CCCCC2(C(N)=O)C=Cc3ccccc3C2)cc1.

What is the InChIKey of 2-[4-[4-amino-2-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-1-yl]butyl]-1H-naphthalene-2-carboxamide?

The InChIKey is YFGFCKDGUJIMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O2/c1-40-25-14-12-22(13-15-25)20-28-37-29-30(26-10-4-5-11-27(26)36-31(29)34)38(28)19-7-6-17-33(32(35)39)18-16-23-8-2-3-9-24(23)21-33/h2-5,8-16,18H,6-7,17,19-21H2,1H3,(H2,34,36)(H2,35,39).

What are the key properties of 2-[4-[4-amino-2-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-1-yl]butyl]-1H-naphthalene-2-carboxamide?

2-[4-[4-amino-2-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-1-yl]butyl]-1H-naphthalene-2-carboxamide has a molecular weight of 531.66 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-amino-2-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-1-yl]butyl]-1H-naphthalene-2-carboxamide is sourced from PubChem (CID 152509827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).