4-bromo-N-[2-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]isoquinoline-6-carboxamide

C28H22BrN5O3 — CID 171706462

IUPAC4-bromo-N-[2-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]isoquinoline-6-carboxamide
SMILESO=C(Nc1ccc2c(c1)CN(C(=O)c1ccc3nc(CO)[nH]c3c1)CC2)c1ccc2cncc(Br)c2c1
InChIInChI=1S/C28H22BrN5O3/c29-23-13-30-12-19-2-1-17(10-22(19)23)27(36)31-21-5-3-16-7-8-34(14-20(16)9-21)28(37)18-4-6-24-25(11-18)33-26(15-35)32-24/h1-6,9-13,35H,7-8,14-15H2,(H,31,36)(H,32,33)
InChIKeyOQWBBCUGYZGKBG-UHFFFAOYSA-N
MW556.42 g/mol
LogP4.82
Rot. Bonds4

About 4-bromo-N-[2-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]isoquinoline-6-carboxamide

4-bromo-N-[2-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]isoquinoline-6-carboxamide (PubChem CID 171706462) has the molecular formula C28H22BrN5O3 and a molecular weight of 556.42 g/mol. Its IUPAC name is 4-bromo-N-[2-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]isoquinoline-6-carboxamide
PubChem CID171706462
Molecular FormulaC28H22BrN5O3
Molecular Weight556.42 g/mol
Exact Mass555.09
IUPAC Name4-bromo-N-[2-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]isoquinoline-6-carboxamide
SMILESO=C(Nc1ccc2c(c1)CN(C(=O)c1ccc3nc(CO)[nH]c3c1)CC2)c1ccc2cncc(Br)c2c1
InChIInChI=1S/C28H22BrN5O3/c29-23-13-30-12-19-2-1-17(10-22(19)23)27(36)31-21-5-3-16-7-8-34(14-20(16)9-21)28(37)18-4-6-24-25(11-18)33-26(15-35)32-24/h1-6,9-13,35H,7-8,14-15H2,(H,31,36)(H,32,33)
InChIKeyOQWBBCUGYZGKBG-UHFFFAOYSA-N
XLogP4.82
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.42
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-fluoro-3-(hydroxymethyl)phenyl]-2-(2-methylindazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171706395
N-[2-[(2-oxopyrrolidin-1-yl)methyl]-3H-benzimidazol-5-yl]isoquinoline-6-carboxamide
CID 172874701
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-diethoxybenzamide
CID 16943640
2-amino-N-[2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidine-5-carboxamide
CID 118306847
3,4-dihydro-1H-isoquinolin-2-yl-(2-pyridin-3-yl-3H-benzimidazol-5-yl)methanone
CID 139983113
2-(2-methyl-1,3-benzoxazole-5-carbonyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171706467
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzamide
CID 17018926
[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone
CID 70771527
N-[2-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
CID 42198262
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzamide
CID 16942833
N-[3-(1-hydroxyethyl)phenyl]-2-(2-methyl-1,3-benzoxazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171706444
N-(3-acetamido-4-methylphenyl)-2-(2-amino-1,3-benzothiazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171706424

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]isoquinoline-6-carboxamide?
The IUPAC name of 4-bromo-N-[2-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]isoquinoline-6-carboxamide (CID 171706462) is 4-bromo-N-[2-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]isoquinoline-6-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]isoquinoline-6-carboxamide?
The canonical SMILES for 4-bromo-N-[2-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]isoquinoline-6-carboxamide is O=C(Nc1ccc2c(c1)CN(C(=O)c1ccc3nc(CO)[nH]c3c1)CC2)c1ccc2cncc(Br)c2c1.
What is the InChIKey of 4-bromo-N-[2-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]isoquinoline-6-carboxamide?
The InChIKey is OQWBBCUGYZGKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrN5O3/c29-23-13-30-12-19-2-1-17(10-22(19)23)27(36)31-21-5-3-16-7-8-34(14-20(16)9-21)28(37)18-4-6-24-25(11-18)33-26(15-35)32-24/h1-6,9-13,35H,7-8,14-15H2,(H,31,36)(H,32,33).
What are the key properties of 4-bromo-N-[2-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]isoquinoline-6-carboxamide?
4-bromo-N-[2-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]isoquinoline-6-carboxamide has a molecular weight of 556.42 g/mol, XLogP of 4.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]isoquinoline-6-carboxamide is sourced from PubChem (CID 171706462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).