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

C26H32ClN5O3 — CID 142545766

IUPACmethyl 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
SMILESCOC(=O)N1c2ccc3c(nc(C(C)Cn4ccc(Cl)n4)n3C3CCC(C=O)CC3)c2CCC1C
InChIInChI=1S/C26H32ClN5O3/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/h10-13,15-19H,4-9,14H2,1-3H3
InChIKeyVWQWFDSOWBRKSD-UHFFFAOYSA-N
MW498.03 g/mol
LogP5.53
Rot. Bonds5

About 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

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 142545766) has the molecular formula C26H32ClN5O3 and a molecular weight of 498.03 g/mol. Its IUPAC name is 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 Namemethyl 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 CID142545766
Molecular FormulaC26H32ClN5O3
Molecular Weight498.03 g/mol
Exact Mass497.22
IUPAC Namemethyl 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
SMILESCOC(=O)N1c2ccc3c(nc(C(C)Cn4ccc(Cl)n4)n3C3CCC(C=O)CC3)c2CCC1C
InChIInChI=1S/C26H32ClN5O3/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/h10-13,15-19H,4-9,14H2,1-3H3
InChIKeyVWQWFDSOWBRKSD-UHFFFAOYSA-N
XLogP5.53
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.03
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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 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 142545766) is 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 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 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 COC(=O)N1c2ccc3c(nc(C(C)Cn4ccc(Cl)n4)n3C3CCC(C=O)CC3)c2CCC1C.
What is the InChIKey of 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 VWQWFDSOWBRKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O3/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/h10-13,15-19H,4-9,14H2,1-3H3.
What are the key properties of 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?
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 498.03 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 142545766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).