ethyl 5-[benzyl(methyl)carbamoyl]-7-ethynylimidazo[1,5-a]quinoline-3-carboxylate

C25H21N3O3 — CID 127044892

IUPACethyl 5-[benzyl(methyl)carbamoyl]-7-ethynylimidazo[1,5-a]quinoline-3-carboxylate
SMILESC#Cc1ccc2c(c1)c(C(=O)N(C)Cc1ccccc1)cc1c(C(=O)OCC)ncn12
InChIInChI=1S/C25H21N3O3/c1-4-17-11-12-21-19(13-17)20(24(29)27(3)15-18-9-7-6-8-10-18)14-22-23(25(30)31-5-2)26-16-28(21)22/h1,6-14,16H,5,15H2,2-3H3
InChIKeyKMMQMCBGHSVSRW-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.92
Rot. Bonds5

About ethyl 5-[benzyl(methyl)carbamoyl]-7-ethynylimidazo[1,5-a]quinoline-3-carboxylate

ethyl 5-[benzyl(methyl)carbamoyl]-7-ethynylimidazo[1,5-a]quinoline-3-carboxylate (PubChem CID 127044892) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is ethyl 5-[benzyl(methyl)carbamoyl]-7-ethynylimidazo[1,5-a]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[benzyl(methyl)carbamoyl]-7-ethynylimidazo[1,5-a]quinoline-3-carboxylate
PubChem CID127044892
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Nameethyl 5-[benzyl(methyl)carbamoyl]-7-ethynylimidazo[1,5-a]quinoline-3-carboxylate
SMILESC#Cc1ccc2c(c1)c(C(=O)N(C)Cc1ccccc1)cc1c(C(=O)OCC)ncn12
InChIInChI=1S/C25H21N3O3/c1-4-17-11-12-21-19(13-17)20(24(29)27(3)15-18-9-7-6-8-10-18)14-22-23(25(30)31-5-2)26-16-28(21)22/h1,6-14,16H,5,15H2,2-3H3
InChIKeyKMMQMCBGHSVSRW-UHFFFAOYSA-N
XLogP3.92
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carbonyl)oxyethyl 7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxylate
CID 44561478
tert-butyl 5-(dimethylcarbamoyl)imidazo[1,5-a]quinoline-3-carboxylate
CID 127045096
diethyl 1-benzylimidazole-4,5-dicarboxylate
CID 852453
ethyl 4-[5-[benzyl(methyl)carbamoyl]-3-cyanoindol-1-yl]benzoate
CID 58437553
ethyl 1-[4-[benzyl(methyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 31972366
N-benzyl-N,1-dimethylindazole-3-carboxamide
CID 110851100
ethyl 4-(2-ethoxy-2-oxoethyl)-5-phenylimidazo[1,5-a]quinoline-3-carboxylate
CID 127044085
N-benzyl-N,1,2,5-tetramethylpyrrole-3-carboxamide
CID 110691243
N-benzyl-2-bromo-N-methylpyridine-3-carboxamide
CID 103751706
ethyl 5-(dipropylcarbamoyl)-4-ethylimidazo[1,5-a]quinoline-3-carboxylate
CID 127044882
N-benzyl-N-methyl-2-oxo-1H-quinoline-4-carboxamide
CID 2977763
ethyl 3-[benzyl(methyl)carbamoyl]-5-nitrobenzoate
CID 27665787

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[benzyl(methyl)carbamoyl]-7-ethynylimidazo[1,5-a]quinoline-3-carboxylate?
The IUPAC name of ethyl 5-[benzyl(methyl)carbamoyl]-7-ethynylimidazo[1,5-a]quinoline-3-carboxylate (CID 127044892) is ethyl 5-[benzyl(methyl)carbamoyl]-7-ethynylimidazo[1,5-a]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 5-[benzyl(methyl)carbamoyl]-7-ethynylimidazo[1,5-a]quinoline-3-carboxylate?
The canonical SMILES for ethyl 5-[benzyl(methyl)carbamoyl]-7-ethynylimidazo[1,5-a]quinoline-3-carboxylate is C#Cc1ccc2c(c1)c(C(=O)N(C)Cc1ccccc1)cc1c(C(=O)OCC)ncn12.
What is the InChIKey of ethyl 5-[benzyl(methyl)carbamoyl]-7-ethynylimidazo[1,5-a]quinoline-3-carboxylate?
The InChIKey is KMMQMCBGHSVSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-4-17-11-12-21-19(13-17)20(24(29)27(3)15-18-9-7-6-8-10-18)14-22-23(25(30)31-5-2)26-16-28(21)22/h1,6-14,16H,5,15H2,2-3H3.
What are the key properties of ethyl 5-[benzyl(methyl)carbamoyl]-7-ethynylimidazo[1,5-a]quinoline-3-carboxylate?
ethyl 5-[benzyl(methyl)carbamoyl]-7-ethynylimidazo[1,5-a]quinoline-3-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[benzyl(methyl)carbamoyl]-7-ethynylimidazo[1,5-a]quinoline-3-carboxylate is sourced from PubChem (CID 127044892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).