2-(3-bromophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide

C27H23BrN2O2 — CID 118928938

IUPAC2-(3-bromophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)C3CC3c3cccc(Br)c3)c3cnccc23)c1
InChIInChI=1S/C27H23BrN2O2/c1-32-21-7-3-5-18(13-21)22-9-8-19(26-16-29-11-10-23(22)26)15-30-27(31)25-14-24(25)17-4-2-6-20(28)12-17/h2-13,16,24-25H,14-15H2,1H3,(H,30,31)
InChIKeyCHDGMORLTHLIOL-UHFFFAOYSA-N
MW487.40 g/mol
LogP6.09
Rot. Bonds6

About 2-(3-bromophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide

2-(3-bromophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 118928938) has the molecular formula C27H23BrN2O2 and a molecular weight of 487.40 g/mol. Its IUPAC name is 2-(3-bromophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-(3-bromophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide
PubChem CID118928938
Molecular FormulaC27H23BrN2O2
Molecular Weight487.40 g/mol
Exact Mass486.09
IUPAC Name2-(3-bromophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)C3CC3c3cccc(Br)c3)c3cnccc23)c1
InChIInChI=1S/C27H23BrN2O2/c1-32-21-7-3-5-18(13-21)22-9-8-19(26-16-29-11-10-23(22)26)15-30-27(31)25-14-24(25)17-4-2-6-20(28)12-17/h2-13,16,24-25H,14-15H2,1H3,(H,30,31)
InChIKeyCHDGMORLTHLIOL-UHFFFAOYSA-N
XLogP6.09
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.40
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-bromophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

2-(4-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide
CID 118928846
N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 118928845
2-(4-methoxyphenyl)-N-[[5-(3-methylphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide
CID 130465529
methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]isoquinolin-5-yl]benzoate
CID 130446689
5-bromo-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylpyridine-3-carboxamide
CID 118916591
2-(3-bromophenyl)-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 49156347
N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-phenylpyridine-4-carboxamide
CID 118916588
(2R)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylpropanamide
CID 125465641
1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-(4-methylphenyl)urea
CID 7261153
N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 118916555
4-(2-hydroxyphenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide
CID 118928930
2-[[[5-(3-methoxyphenyl)isoquinolin-8-yl]methylamino]methyl]phenol
CID 42797606

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of 2-(3-bromophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide (CID 118928938) is 2-(3-bromophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-(3-bromophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-(3-bromophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide is COc1cccc(-c2ccc(CNC(=O)C3CC3c3cccc(Br)c3)c3cnccc23)c1.
What is the InChIKey of 2-(3-bromophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide?
The InChIKey is CHDGMORLTHLIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrN2O2/c1-32-21-7-3-5-18(13-21)22-9-8-19(26-16-29-11-10-23(22)26)15-30-27(31)25-14-24(25)17-4-2-6-20(28)12-17/h2-13,16,24-25H,14-15H2,1H3,(H,30,31).
What are the key properties of 2-(3-bromophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide?
2-(3-bromophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 487.40 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 118928938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).