benzyl 5-[(1Z)-buta-1,3-dienyl]-3,4-dimethylimidazo[1,5-a]quinoline-1-carboxylate

C25H22N2O2 — CID 167289176

IUPACbenzyl 5-[(1Z)-buta-1,3-dienyl]-3,4-dimethylimidazo[1,5-a]quinoline-1-carboxylate
SMILESC=C/C=C\c1c(C)c2c(C)nc(C(=O)OCc3ccccc3)n2c2ccccc12
InChIInChI=1S/C25H22N2O2/c1-4-5-13-20-17(2)23-18(3)26-24(27(23)22-15-10-9-14-21(20)22)25(28)29-16-19-11-7-6-8-12-19/h4-15H,1,16H2,2-3H3/b13-5-
InChIKeyWKOORUDGQDGWNW-ACAGNQJTSA-N
MW382.46 g/mol
LogP5.66
Rot. Bonds5

About benzyl 5-[(1Z)-buta-1,3-dienyl]-3,4-dimethylimidazo[1,5-a]quinoline-1-carboxylate

benzyl 5-[(1Z)-buta-1,3-dienyl]-3,4-dimethylimidazo[1,5-a]quinoline-1-carboxylate (PubChem CID 167289176) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is benzyl 5-[(1Z)-buta-1,3-dienyl]-3,4-dimethylimidazo[1,5-a]quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[(1Z)-buta-1,3-dienyl]-3,4-dimethylimidazo[1,5-a]quinoline-1-carboxylate
PubChem CID167289176
Molecular FormulaC25H22N2O2
Molecular Weight382.46 g/mol
Exact Mass382.17
IUPAC Namebenzyl 5-[(1Z)-buta-1,3-dienyl]-3,4-dimethylimidazo[1,5-a]quinoline-1-carboxylate
SMILESC=C/C=C\c1c(C)c2c(C)nc(C(=O)OCc3ccccc3)n2c2ccccc12
InChIInChI=1S/C25H22N2O2/c1-4-5-13-20-17(2)23-18(3)26-24(27(23)22-15-10-9-14-21(20)22)25(28)29-16-19-11-7-6-8-12-19/h4-15H,1,16H2,2-3H3/b13-5-
InChIKeyWKOORUDGQDGWNW-ACAGNQJTSA-N
XLogP5.66
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl 5-[(1Z)-buta-1,3-dienyl]-3,4-dimethylimidazo[1,5-a]quinoline-1-carboxylate with MolForge

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Related Compounds

dibenzyl 4,5-dimethylimidazole-1,2-dicarboxylate
CID 134511478
benzyl 4,5-bis(ethenyl)-6-methylpyridazine-3-carboxylate
CID 134553199
benzyl 2-methylquinoline-4-carboxylate
CID 804130
benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate
CID 134511513
tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate
CID 126657451
dibenzyl 1-methylimidazole-2,4-dicarboxylate
CID 139429649
benzyl 2,5,7-trimethylimidazo[1,2-c]pyrimidine-3-carboxylate
CID 71451114
benzyl (3E)-hexa-3,5-dienoate
CID 101344578
benzyl hydrogen carbonate;prop-2-enoic acid
CID 68849942
5-O-benzyl 3-O-methyl 1-phenyl-1,2,4-triazole-3,5-dicarboxylate
CID 102464990
benzyl 1-ethylimidazole-2-carboxylate tetrafluoroborate
CID 21251925
benzyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144423

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[(1Z)-buta-1,3-dienyl]-3,4-dimethylimidazo[1,5-a]quinoline-1-carboxylate?
The IUPAC name of benzyl 5-[(1Z)-buta-1,3-dienyl]-3,4-dimethylimidazo[1,5-a]quinoline-1-carboxylate (CID 167289176) is benzyl 5-[(1Z)-buta-1,3-dienyl]-3,4-dimethylimidazo[1,5-a]quinoline-1-carboxylate.
What is the SMILES notation for benzyl 5-[(1Z)-buta-1,3-dienyl]-3,4-dimethylimidazo[1,5-a]quinoline-1-carboxylate?
The canonical SMILES for benzyl 5-[(1Z)-buta-1,3-dienyl]-3,4-dimethylimidazo[1,5-a]quinoline-1-carboxylate is C=C/C=C\c1c(C)c2c(C)nc(C(=O)OCc3ccccc3)n2c2ccccc12.
What is the InChIKey of benzyl 5-[(1Z)-buta-1,3-dienyl]-3,4-dimethylimidazo[1,5-a]quinoline-1-carboxylate?
The InChIKey is WKOORUDGQDGWNW-ACAGNQJTSA-N. The full InChI is InChI=1S/C25H22N2O2/c1-4-5-13-20-17(2)23-18(3)26-24(27(23)22-15-10-9-14-21(20)22)25(28)29-16-19-11-7-6-8-12-19/h4-15H,1,16H2,2-3H3/b13-5-.
What are the key properties of benzyl 5-[(1Z)-buta-1,3-dienyl]-3,4-dimethylimidazo[1,5-a]quinoline-1-carboxylate?
benzyl 5-[(1Z)-buta-1,3-dienyl]-3,4-dimethylimidazo[1,5-a]quinoline-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[(1Z)-buta-1,3-dienyl]-3,4-dimethylimidazo[1,5-a]quinoline-1-carboxylate is sourced from PubChem (CID 167289176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).