methyl 1-(1H-benzimidazol-2-ylmethylcarbamoyl)-7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate

C20H19BrN4O3 — CID 71794227

IUPACmethyl 1-(1H-benzimidazol-2-ylmethylcarbamoyl)-7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(Br)cc2C1C(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C20H19BrN4O3/c1-28-20(27)25-9-8-12-6-7-13(21)10-14(12)18(25)19(26)22-11-17-23-15-4-2-3-5-16(15)24-17/h2-7,10,18H,8-9,11H2,1H3,(H,22,26)(H,23,24)
InChIKeyYGUJKWBKHNEIJM-UHFFFAOYSA-N
MW443.30 g/mol
LogP3.31
Rot. Bonds3

About methyl 1-(1H-benzimidazol-2-ylmethylcarbamoyl)-7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl 1-(1H-benzimidazol-2-ylmethylcarbamoyl)-7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 71794227) has the molecular formula C20H19BrN4O3 and a molecular weight of 443.30 g/mol. Its IUPAC name is methyl 1-(1H-benzimidazol-2-ylmethylcarbamoyl)-7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1H-benzimidazol-2-ylmethylcarbamoyl)-7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID71794227
Molecular FormulaC20H19BrN4O3
Molecular Weight443.30 g/mol
Exact Mass442.06
IUPAC Namemethyl 1-(1H-benzimidazol-2-ylmethylcarbamoyl)-7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(Br)cc2C1C(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C20H19BrN4O3/c1-28-20(27)25-9-8-12-6-7-13(21)10-14(12)18(25)19(26)22-11-17-23-15-4-2-3-5-16(15)24-17/h2-7,10,18H,8-9,11H2,1H3,(H,22,26)(H,23,24)
InChIKeyYGUJKWBKHNEIJM-UHFFFAOYSA-N
XLogP3.31
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 1-(1H-benzimidazol-2-ylmethylcarbamoyl)-7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

2-O-ethyl 1-O-methyl 7-bromo-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 15171948
N-(1H-benzimidazol-2-ylmethyl)-3,5-dibromobenzamide
CID 103908650
7-bromo-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane
CID 67942184
N-(1H-benzimidazol-2-ylmethyl)-2-(1H-benzimidazol-2-ylsulfanyl)acetamide
CID 21008859
N-(1H-benzimidazol-2-ylmethyl)-2-sulfanylacetamide
CID 58957158
ethyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 18590006
1-(adamantane-1-carbonyl)-N-(1H-benzimidazol-2-ylmethyl)pyrrolidine-2-carboxamide
CID 112791080
N-(1H-benzimidazol-2-ylmethyl)-4-(4-methoxypiperidin-1-yl)benzamide
CID 91813649
N-(1H-benzimidazol-2-ylmethyl)-1,4-dioxane-2-carboxamide
CID 47178137
N-(1H-benzimidazol-2-ylmethyl)-2-(2-methylphenyl)sulfanylacetamide
CID 51143918
N-(1H-benzimidazol-2-ylmethyl)-3,5-dimethoxy-4-methylbenzamide
CID 51143940
4-(1H-benzimidazol-2-yl)-1-[2-(3-bromophenyl)pyrrolidin-1-yl]butan-1-one
CID 75404741

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1H-benzimidazol-2-ylmethylcarbamoyl)-7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 1-(1H-benzimidazol-2-ylmethylcarbamoyl)-7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 71794227) is methyl 1-(1H-benzimidazol-2-ylmethylcarbamoyl)-7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 1-(1H-benzimidazol-2-ylmethylcarbamoyl)-7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 1-(1H-benzimidazol-2-ylmethylcarbamoyl)-7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCc2ccc(Br)cc2C1C(=O)NCc1nc2ccccc2[nH]1.
What is the InChIKey of methyl 1-(1H-benzimidazol-2-ylmethylcarbamoyl)-7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is YGUJKWBKHNEIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O3/c1-28-20(27)25-9-8-12-6-7-13(21)10-14(12)18(25)19(26)22-11-17-23-15-4-2-3-5-16(15)24-17/h2-7,10,18H,8-9,11H2,1H3,(H,22,26)(H,23,24).
What are the key properties of methyl 1-(1H-benzimidazol-2-ylmethylcarbamoyl)-7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl 1-(1H-benzimidazol-2-ylmethylcarbamoyl)-7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 443.30 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1H-benzimidazol-2-ylmethylcarbamoyl)-7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 71794227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).