[4-(benzimidazol-1-yl)phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C25H23N3O3 — CID 17448989

IUPAC[4-(benzimidazol-1-yl)phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1ccc(-n3cnc4ccccc43)cc1)CC2
InChIInChI=1S/C25H23N3O3/c1-30-23-13-18-11-12-27(15-19(18)14-24(23)31-2)25(29)17-7-9-20(10-8-17)28-16-26-21-5-3-4-6-22(21)28/h3-10,13-14,16H,11-12,15H2,1-2H3
InChIKeyROXOICMEBJDGHQ-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.24
Rot. Bonds4

About [4-(benzimidazol-1-yl)phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

[4-(benzimidazol-1-yl)phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 17448989) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is [4-(benzimidazol-1-yl)phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[4-(benzimidazol-1-yl)phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID17448989
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name[4-(benzimidazol-1-yl)phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1ccc(-n3cnc4ccccc43)cc1)CC2
InChIInChI=1S/C25H23N3O3/c1-30-23-13-18-11-12-27(15-19(18)14-24(23)31-2)25(29)17-7-9-20(10-8-17)28-16-26-21-5-3-4-6-22(21)28/h3-10,13-14,16H,11-12,15H2,1-2H3
InChIKeyROXOICMEBJDGHQ-UHFFFAOYSA-N
XLogP4.24
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
[4-(benzimidazol-1-yl)phenyl]-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]methanone
CID 55953307
[4-[4-(benzimidazol-1-yl)benzoyl]piperazin-1-yl]-phenylmethanone
CID 17475824
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
[4-(benzimidazol-1-yl)phenyl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 78824493
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-quinoxalin-6-ylmethanone
CID 110690549
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzamide
CID 38447933
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-phenylmethoxyphenyl)methanone
CID 27515102
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenecarbothioamide
CID 71898676
[4-(aminomethyl)phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 119266159
methyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
CID 55754615
[4-(benzimidazol-1-yl)phenyl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 136524692

Frequently Asked Questions

What is the IUPAC name of [4-(benzimidazol-1-yl)phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [4-(benzimidazol-1-yl)phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 17448989) is [4-(benzimidazol-1-yl)phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [4-(benzimidazol-1-yl)phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [4-(benzimidazol-1-yl)phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1cc2c(cc1OC)CN(C(=O)c1ccc(-n3cnc4ccccc43)cc1)CC2.
What is the InChIKey of [4-(benzimidazol-1-yl)phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is ROXOICMEBJDGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-30-23-13-18-11-12-27(15-19(18)14-24(23)31-2)25(29)17-7-9-20(10-8-17)28-16-26-21-5-3-4-6-22(21)28/h3-10,13-14,16H,11-12,15H2,1-2H3.
What are the key properties of [4-(benzimidazol-1-yl)phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[4-(benzimidazol-1-yl)phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 413.48 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzimidazol-1-yl)phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 17448989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).