3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C22H25N3O3 — CID 118779128

IUPAC3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCOc1ccc2c(c1)C(C)N(C(=O)CCn1c(CO)nc3ccccc31)CC2
InChIInChI=1S/C22H25N3O3/c1-15-18-13-17(28-2)8-7-16(18)9-11-24(15)22(27)10-12-25-20-6-4-3-5-19(20)23-21(25)14-26/h3-8,13,15,26H,9-12,14H2,1-2H3
InChIKeyPILMTGIESYLNSX-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.07
Rot. Bonds5

About 3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 118779128) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID118779128
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCOc1ccc2c(c1)C(C)N(C(=O)CCn1c(CO)nc3ccccc31)CC2
InChIInChI=1S/C22H25N3O3/c1-15-18-13-17(28-2)8-7-16(18)9-11-24(15)22(27)10-12-25-20-6-4-3-5-19(20)23-21(25)14-26/h3-8,13,15,26H,9-12,14H2,1-2H3
InChIKeyPILMTGIESYLNSX-UHFFFAOYSA-N
XLogP3.07
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenoxyethanone
CID 110289217
(2-fluorophenyl)-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110289197
2-[[(2R)-2-hydroxypropyl]amino]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 59396479
(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
CID 110307949
1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-phenylpentane-1,5-dione
CID 110354349
3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-[4-(3-hydroxyphenyl)piperidin-1-yl]propan-1-one
CID 74237269
[1-[3-[2-(hydroxymethyl)benzimidazol-1-yl]propanoyl]pyrrolidin-3-yl]methanesulfonamide
CID 118783915
2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110628252
7-methoxy-1-methyl-N-(1-propylbenzimidazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 74236196
2-cyclopentyl-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110354362
(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2,3,4-trifluorophenyl)methanone
CID 110289237
(1S)-1-(2,5-dimethoxyphenyl)-2-[2-(hydroxymethyl)benzimidazol-1-yl]ethanol
CID 94032041

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of 3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 118779128) is 3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for 3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for 3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is COc1ccc2c(c1)C(C)N(C(=O)CCn1c(CO)nc3ccccc31)CC2.
What is the InChIKey of 3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is PILMTGIESYLNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-15-18-13-17(28-2)8-7-16(18)9-11-24(15)22(27)10-12-25-20-6-4-3-5-19(20)23-21(25)14-26/h3-8,13,15,26H,9-12,14H2,1-2H3.
What are the key properties of 3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 379.46 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 118779128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).