1-ethyl-3-(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cinnolin-4-one

C21H21N3O2 — CID 136536217

IUPAC1-ethyl-3-(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cinnolin-4-one
SMILESCCn1nc(C(=O)N2CCc3cccc(C)c3C2)c(=O)c2ccccc21
InChIInChI=1S/C21H21N3O2/c1-3-24-18-10-5-4-9-16(18)20(25)19(22-24)21(26)23-12-11-15-8-6-7-14(2)17(15)13-23/h4-10H,3,11-13H2,1-2H3
InChIKeyXLRYVZSFWOAZHU-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.92
Rot. Bonds2

About 1-ethyl-3-(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cinnolin-4-one

1-ethyl-3-(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cinnolin-4-one (PubChem CID 136536217) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-ethyl-3-(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cinnolin-4-one.

Molecular Properties

Compound Name1-ethyl-3-(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cinnolin-4-one
PubChem CID136536217
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name1-ethyl-3-(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cinnolin-4-one
SMILESCCn1nc(C(=O)N2CCc3cccc(C)c3C2)c(=O)c2ccccc21
InChIInChI=1S/C21H21N3O2/c1-3-24-18-10-5-4-9-16(18)20(25)19(22-24)21(26)23-12-11-15-8-6-7-14(2)17(15)13-23/h4-10H,3,11-13H2,1-2H3
InChIKeyXLRYVZSFWOAZHU-UHFFFAOYSA-N
XLogP2.92
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-3-(3-methylpiperidine-1-carbonyl)cinnolin-4-one
CID 53014951
3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-ethylcinnolin-4-one;hydrochloride
CID 120819071
8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175983212
1-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 58777842
4-(azetidine-1-carbonyl)-2-ethylphthalazin-1-one
CID 26925219
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylquinolin-4-one
CID 30131761
1-ethyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-oxocinnoline-3-carboxamide
CID 15232962
3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2H-triazol-4-yl)methanone
CID 110691665
1-ethyl-N-[1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]-4-oxocinnoline-3-carboxamide
CID 127398306
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,6-dimethylphenyl)pyridine-2-carboxamide
CID 109087857
methyl 2-[(1-ethyl-4-oxocinnoline-3-carbonyl)amino]-3-methylbutanoate
CID 75770241
(8-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-phthalazin-1-ylmethanone
CID 166339371

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cinnolin-4-one?
The IUPAC name of 1-ethyl-3-(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cinnolin-4-one (CID 136536217) is 1-ethyl-3-(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cinnolin-4-one.
What is the SMILES notation for 1-ethyl-3-(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cinnolin-4-one?
The canonical SMILES for 1-ethyl-3-(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cinnolin-4-one is CCn1nc(C(=O)N2CCc3cccc(C)c3C2)c(=O)c2ccccc21.
What is the InChIKey of 1-ethyl-3-(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cinnolin-4-one?
The InChIKey is XLRYVZSFWOAZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-3-24-18-10-5-4-9-16(18)20(25)19(22-24)21(26)23-12-11-15-8-6-7-14(2)17(15)13-23/h4-10H,3,11-13H2,1-2H3.
What are the key properties of 1-ethyl-3-(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cinnolin-4-one?
1-ethyl-3-(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cinnolin-4-one has a molecular weight of 347.42 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cinnolin-4-one is sourced from PubChem (CID 136536217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).