methanol;methyl 2-[1-(3-chloropyrazol-1-yl)propan-2-yl]-3-(4-formylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C27H36ClN5O4 — CID 142545765

About methanol;methyl 2-[1-(3-chloropyrazol-1-yl)propan-2-yl]-3-(4-formylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methanol;methyl 2-[1-(3-chloropyrazol-1-yl)propan-2-yl]-3-(4-formylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 142545765) has the molecular formula C27H36ClN5O4 and a molecular weight of 530.07 g/mol. Its IUPAC name is methanol;methyl 2-[1-(3-chloropyrazol-1-yl)propan-2-yl]-3-(4-formylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methanol;methyl 2-[1-(3-chloropyrazol-1-yl)propan-2-yl]-3-(4-formylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 142545765
• Molecular Formula: C27H36ClN5O4
• Molecular Weight: 530.07 g/mol
• Exact Mass: 529.25
• IUPAC Name: methanol;methyl 2-[1-(3-chloropyrazol-1-yl)propan-2-yl]-3-(4-formylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: CO.COC(=O)N1c2ccc3c(nc(C(C)Cn4ccc(Cl)n4)n3C3CCC(C=O)CC3)c2CCC1C
• InChI: InChI=1S/C26H32ClN5O3.CH4O/c1-16(14-30-13-12-23(27)29-30)25-28-24-20-9-4-17(2)31(26(34)35-3)21(20)10-11-22(24)32(25)19-7-5-18(15-33)6-8-19;1-2/h10-13,15-19H,4-9,14H2,1-3H3;2H,1H3
• InChIKey: VYEXFLXECPKVFN-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 102.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.07
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methanol;methyl 2-[1-(3-chloropyrazol-1-yl)propan-2-yl]-3-(4-formylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of methanol;methyl 2-[1-(3-chloropyrazol-1-yl)propan-2-yl]-3-(4-formylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 142545765) is methanol;methyl 2-[1-(3-chloropyrazol-1-yl)propan-2-yl]-3-(4-formylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

What is the SMILES notation for methanol;methyl 2-[1-(3-chloropyrazol-1-yl)propan-2-yl]-3-(4-formylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for methanol;methyl 2-[1-(3-chloropyrazol-1-yl)propan-2-yl]-3-(4-formylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is CO.COC(=O)N1c2ccc3c(nc(C(C)Cn4ccc(Cl)n4)n3C3CCC(C=O)CC3)c2CCC1C.

What is the InChIKey of methanol;methyl 2-[1-(3-chloropyrazol-1-yl)propan-2-yl]-3-(4-formylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is VYEXFLXECPKVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O3.CH4O/c1-16(14-30-13-12-23(27)29-30)25-28-24-20-9-4-17(2)31(26(34)35-3)21(20)10-11-22(24)32(25)19-7-5-18(15-33)6-8-19;1-2/h10-13,15-19H,4-9,14H2,1-3H3;2H,1H3.

What are the key properties of methanol;methyl 2-[1-(3-chloropyrazol-1-yl)propan-2-yl]-3-(4-formylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methanol;methyl 2-[1-(3-chloropyrazol-1-yl)propan-2-yl]-3-(4-formylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 530.07 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methanol;methyl 2-[1-(3-chloropyrazol-1-yl)propan-2-yl]-3-(4-formylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 142545765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).