5-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one

C21H22N4O3 — CID 166572570

IUPAC5-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccnc(CN2CCc3c(O)cc(Cn4ccnc4C)cc3C2=O)c1
InChIInChI=1S/C21H22N4O3/c1-14-22-6-8-24(14)12-15-9-19-18(20(26)10-15)4-7-25(21(19)27)13-16-11-17(28-2)3-5-23-16/h3,5-6,8-11,26H,4,7,12-13H2,1-2H3
InChIKeyWCVKXCPKIACXOO-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.55
Rot. Bonds5

About 5-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one

5-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 166572570) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 5-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID166572570
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name5-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccnc(CN2CCc3c(O)cc(Cn4ccnc4C)cc3C2=O)c1
InChIInChI=1S/C21H22N4O3/c1-14-22-6-8-24(14)12-15-9-19-18(20(26)10-15)4-7-25(21(19)27)13-16-11-17(28-2)3-5-23-16/h3,5-6,8-11,26H,4,7,12-13H2,1-2H3
InChIKeyWCVKXCPKIACXOO-UHFFFAOYSA-N
XLogP2.55
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

7-(bromomethyl)-2-[(4-methoxy-2-pyridinyl)methyl]-5-phenylmethoxy-3,4-dihydroisoquinolin-1-one
CID 166572592
2-(6-methoxyquinolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314308
4-chloro-7-[(4-methoxy-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
CID 141254540
2-(8-methoxy-3-methylquinolin-5-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314534
9-(2,5-dimethylphenyl)-4-[(4,6-dimethyl-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 155382340
4-(6-methoxyquinolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 155382270
N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide
CID 46766625
1-[(4-methoxy-3-methylphenyl)methyl]-2-methylimidazole
CID 82078786
5-methoxy-3-[(2-methylimidazol-1-yl)methyl]pyridazine;(5-methoxypyridazin-3-yl)methanol
CID 159028155
2-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 112706164
4-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 155382361
2-(3-methoxyphenoxy)-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 90493100

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one (CID 166572570) is 5-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 5-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one is COc1ccnc(CN2CCc3c(O)cc(Cn4ccnc4C)cc3C2=O)c1.
What is the InChIKey of 5-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is WCVKXCPKIACXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14-22-6-8-24(14)12-15-9-19-18(20(26)10-15)4-7-25(21(19)27)13-16-11-17(28-2)3-5-23-16/h3,5-6,8-11,26H,4,7,12-13H2,1-2H3.
What are the key properties of 5-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one?
5-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 378.43 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 166572570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).