2-[(1S)-2-methylcyclopropyl]propan-2-yl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate

C36H49N5O4 — CID 142457253

About 2-[(1S)-2-methylcyclopropyl]propan-2-yl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate

2-[(1S)-2-methylcyclopropyl]propan-2-yl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate (PubChem CID 142457253) has the molecular formula C36H49N5O4 and a molecular weight of 615.82 g/mol. Its IUPAC name is 2-[(1S)-2-methylcyclopropyl]propan-2-yl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 2-[(1S)-2-methylcyclopropyl]propan-2-yl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate
• PubChem CID: 142457253
• Molecular Formula: C36H49N5O4
• Molecular Weight: 615.82 g/mol
• Exact Mass: 615.38
• IUPAC Name: 2-[(1S)-2-methylcyclopropyl]propan-2-yl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate
• SMILES: CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccccc3c2n1CCCCN(C)C(=O)OC(C)(C)[C@H]1CC1C
• InChI: InChI=1S/C36H49N5O4/c1-8-9-16-31-39-32-33(41(31)20-13-12-19-40(5)35(42)45-36(3,4)28-21-24(28)2)27-14-10-11-15-29(27)38-34(32)37-23-25-17-18-26(43-6)22-30(25)44-7/h10-11,14-15,17-18,22,24,28H,8-9,12-13,16,19-21,23H2,1-7H3,(H,37,38)/t24?,28-/m0/s1
• InChIKey: XWOHOCITPGMINI-AZKKKJBWSA-N
• XLogP: 7.84
• TPSA: 90.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.82
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-methylcyclopropyl]propan-2-yl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate?

The IUPAC name of 2-[(1S)-2-methylcyclopropyl]propan-2-yl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate (CID 142457253) is 2-[(1S)-2-methylcyclopropyl]propan-2-yl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate.

What is the SMILES notation for 2-[(1S)-2-methylcyclopropyl]propan-2-yl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate?

The canonical SMILES for 2-[(1S)-2-methylcyclopropyl]propan-2-yl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate is CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccccc3c2n1CCCCN(C)C(=O)OC(C)(C)[C@H]1CC1C.

What is the InChIKey of 2-[(1S)-2-methylcyclopropyl]propan-2-yl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate?

The InChIKey is XWOHOCITPGMINI-AZKKKJBWSA-N. The full InChI is InChI=1S/C36H49N5O4/c1-8-9-16-31-39-32-33(41(31)20-13-12-19-40(5)35(42)45-36(3,4)28-21-24(28)2)27-14-10-11-15-29(27)38-34(32)37-23-25-17-18-26(43-6)22-30(25)44-7/h10-11,14-15,17-18,22,24,28H,8-9,12-13,16,19-21,23H2,1-7H3,(H,37,38)/t24?,28-/m0/s1.

What are the key properties of 2-[(1S)-2-methylcyclopropyl]propan-2-yl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate?

2-[(1S)-2-methylcyclopropyl]propan-2-yl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate has a molecular weight of 615.82 g/mol, XLogP of 7.84, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-2-methylcyclopropyl]propan-2-yl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate is sourced from PubChem (CID 142457253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).