1-[4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

C21H22N4O — CID 131668819

IUPAC1-[4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCCC(=O)N1Cc2ccccc2C(c2nccn2Cc2cccnc2)C1
InChIInChI=1S/C21H22N4O/c1-2-20(26)25-14-17-7-3-4-8-18(17)19(15-25)21-23-10-11-24(21)13-16-6-5-9-22-12-16/h3-12,19H,2,13-15H2,1H3
InChIKeyYNOODITXQHJBTI-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.21
Rot. Bonds4

About 1-[4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

1-[4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (PubChem CID 131668819) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
PubChem CID131668819
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name1-[4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCCC(=O)N1Cc2ccccc2C(c2nccn2Cc2cccnc2)C1
InChIInChI=1S/C21H22N4O/c1-2-20(26)25-14-17-7-3-4-8-18(17)19(15-25)21-23-10-11-24(21)13-16-6-5-9-22-12-16/h3-12,19H,2,13-15H2,1H3
InChIKeyYNOODITXQHJBTI-UHFFFAOYSA-N
XLogP3.21
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one with MolForge

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Related Compounds

(3-methyl-1,2-oxazol-5-yl)-[4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 131671323
1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 155141140
2-(2-ethylimidazol-1-yl)-1-[(3R)-3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone
CID 97208620
3-pyrazol-1-yl-1-[3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one
CID 72915772
1-[2-oxo-2-[(3R)-3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethyl]pyrimidin-2-one
CID 97210136
N-phenyl-3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carboxamide
CID 70760109
1-[(3S)-3-(1-benzylimidazol-2-yl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 96574284
1-[3-(1-benzylimidazol-2-yl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70728894
(2-ethyl-4-pyridinyl)-[4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 72855314
(6-methyl-3-pyridinyl)-[3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 72923628
(4-methyl-3-pyridinyl)-[(3S)-3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 97199720
1-[2-oxo-2-[3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethyl]imidazolidine-2,4-dione
CID 72874449

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The IUPAC name of 1-[4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (CID 131668819) is 1-[4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.
What is the SMILES notation for 1-[4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The canonical SMILES for 1-[4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is CCC(=O)N1Cc2ccccc2C(c2nccn2Cc2cccnc2)C1.
What is the InChIKey of 1-[4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The InChIKey is YNOODITXQHJBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-2-20(26)25-14-17-7-3-4-8-18(17)19(15-25)21-23-10-11-24(21)13-16-6-5-9-22-12-16/h3-12,19H,2,13-15H2,1H3.
What are the key properties of 1-[4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
1-[4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one has a molecular weight of 346.43 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is sourced from PubChem (CID 131668819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).