1-(2-methylquinolin-3-yl)ethanone;1,2,3,4-tetrahydroisoquinoline

C21H22N2O — CID 21227355

IUPAC1-(2-methylquinolin-3-yl)ethanone;1,2,3,4-tetrahydroisoquinoline
SMILESCC(=O)c1cc2ccccc2nc1C.c1ccc2c(c1)CCNC2
InChIInChI=1S/C12H11NO.C9H11N/c1-8-11(9(2)14)7-10-5-3-4-6-12(10)13-8;1-2-4-9-7-10-6-5-8(9)3-1/h3-7H,1-2H3;1-4,10H,5-7H2
InChIKeyIBXJNEBSPMLYPA-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.08
Rot. Bonds1

About 1-(2-methylquinolin-3-yl)ethanone;1,2,3,4-tetrahydroisoquinoline

1-(2-methylquinolin-3-yl)ethanone;1,2,3,4-tetrahydroisoquinoline (PubChem CID 21227355) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-(2-methylquinolin-3-yl)ethanone;1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-(2-methylquinolin-3-yl)ethanone;1,2,3,4-tetrahydroisoquinoline
PubChem CID21227355
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name1-(2-methylquinolin-3-yl)ethanone;1,2,3,4-tetrahydroisoquinoline
SMILESCC(=O)c1cc2ccccc2nc1C.c1ccc2c(c1)CCNC2
InChIInChI=1S/C12H11NO.C9H11N/c1-8-11(9(2)14)7-10-5-3-4-6-12(10)13-8;1-2-4-9-7-10-6-5-8(9)3-1/h3-7H,1-2H3;1-4,10H,5-7H2
InChIKeyIBXJNEBSPMLYPA-UHFFFAOYSA-N
XLogP4.08
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9,10-dihydroacridin-9-amine;1-(2-methylquinolin-3-yl)ethanone
CID 21227364
1,2,3,4-tetrahydropyrido[3,4-b]acridine
CID 87973944
1-(2-methylquinolin-3-yl)ethanone;3-(trifluoromethyl)aniline
CID 21227373
1,2,3,4-tetrahydroisoquinoline;hydroiodide
CID 141050859
bis(1,2,3,4-tetrahydroisoquinoline);dihydrobromide
CID 173168768
sulfuric acid;bis(1,2,3,4-tetrahydroisoquinoline)
CID 175785291
1-(2-chloro-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)ethanone
CID 105464586
1,2,3,4-tetrahydroisoquinoline;2,2,2-trifluoroacetic acid
CID 67161114
bis(1,2,3,4-tetrahydroisoquinoline);bis(2,2,2-trifluoroacetic acid)
CID 171932237
(2-methylquinolin-3-yl)-morpholin-4-ylmethanone
CID 110489563
1-(3-acetylnaphthalen-2-yl)ethanone
CID 13300196
N-(3-fluorophenyl)-2-methylquinoline-3-carboxamide
CID 2140491

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylquinolin-3-yl)ethanone;1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-(2-methylquinolin-3-yl)ethanone;1,2,3,4-tetrahydroisoquinoline (CID 21227355) is 1-(2-methylquinolin-3-yl)ethanone;1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-(2-methylquinolin-3-yl)ethanone;1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-(2-methylquinolin-3-yl)ethanone;1,2,3,4-tetrahydroisoquinoline is CC(=O)c1cc2ccccc2nc1C.c1ccc2c(c1)CCNC2.
What is the InChIKey of 1-(2-methylquinolin-3-yl)ethanone;1,2,3,4-tetrahydroisoquinoline?
The InChIKey is IBXJNEBSPMLYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO.C9H11N/c1-8-11(9(2)14)7-10-5-3-4-6-12(10)13-8;1-2-4-9-7-10-6-5-8(9)3-1/h3-7H,1-2H3;1-4,10H,5-7H2.
What are the key properties of 1-(2-methylquinolin-3-yl)ethanone;1,2,3,4-tetrahydroisoquinoline?
1-(2-methylquinolin-3-yl)ethanone;1,2,3,4-tetrahydroisoquinoline has a molecular weight of 318.42 g/mol, XLogP of 4.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylquinolin-3-yl)ethanone;1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 21227355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).