2-[4-[(dimethylamino)methyl]phenyl]-N-[7-(5-ethenyl-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide

C31H31N3O — CID 123733243

IUPAC2-[4-[(dimethylamino)methyl]phenyl]-N-[7-(5-ethenyl-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESC=Cc1ccc(C)c(-c2ccc3cc(NC(=O)C4CC4c4ccc(CN(C)C)cc4)ncc3c2)c1
InChIInChI=1S/C31H31N3O/c1-5-21-7-6-20(2)27(14-21)25-13-12-24-16-30(32-18-26(24)15-25)33-31(35)29-17-28(29)23-10-8-22(9-11-23)19-34(3)4/h5-16,18,28-29H,1,17,19H2,2-4H3,(H,32,33,35)
InChIKeyFZYCCTMRRXWHPB-UHFFFAOYSA-N
MW461.61 g/mol
LogP6.66
Rot. Bonds7

About 2-[4-[(dimethylamino)methyl]phenyl]-N-[7-(5-ethenyl-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide

2-[4-[(dimethylamino)methyl]phenyl]-N-[7-(5-ethenyl-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide (PubChem CID 123733243) has the molecular formula C31H31N3O and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-[4-[(dimethylamino)methyl]phenyl]-N-[7-(5-ethenyl-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-[4-[(dimethylamino)methyl]phenyl]-N-[7-(5-ethenyl-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide
PubChem CID123733243
Molecular FormulaC31H31N3O
Molecular Weight461.61 g/mol
Exact Mass461.25
IUPAC Name2-[4-[(dimethylamino)methyl]phenyl]-N-[7-(5-ethenyl-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESC=Cc1ccc(C)c(-c2ccc3cc(NC(=O)C4CC4c4ccc(CN(C)C)cc4)ncc3c2)c1
InChIInChI=1S/C31H31N3O/c1-5-21-7-6-20(2)27(14-21)25-13-12-24-16-30(32-18-26(24)15-25)33-31(35)29-17-28(29)23-10-8-22(9-11-23)19-34(3)4/h5-16,18,28-29H,1,17,19H2,2-4H3,(H,32,33,35)
InChIKeyFZYCCTMRRXWHPB-UHFFFAOYSA-N
XLogP6.66
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(dimethylamino)methyl]phenyl]-N-[7-(5-ethenyl-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

(1R)-N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide
CID 71134963
2-methyl-N-[7-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropane-1-carboxamide
CID 123303699
cis-(1R,2R)-2-fluoro-N-[7-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropane-1-carboxamide
CID 71115022
N-[7-(2-methyl-5-nitrosophenyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 88587707
N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]cyclobutanecarboxamide
CID 57411211
N-[7-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 71115120
trans-(1R,2R)-2-[4-[[5-[(dimethylamino)methyl]-2-pyridinyl]sulfamoyl]phenyl]-N-(4-methylisoquinolin-6-yl)cyclopropane-1-carboxamide
CID 170036776
N-[7-[5-[N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 123143625
[7-(5-chloro-2-methylphenyl)isoquinolin-3-yl]carbamic acid;cyclopropane
CID 129159009
N-[7-[2-methyl-5-[2-(1-methylpyrazol-4-yl)acetyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 147440905
N-[7-[2-methyl-5-[2-(oxetan-3-yl)acetyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 157073659
N-(1-cyclopropylethenyl)-7-(2,5-dimethylphenyl)isoquinolin-3-amine
CID 129169928

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(dimethylamino)methyl]phenyl]-N-[7-(5-ethenyl-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of 2-[4-[(dimethylamino)methyl]phenyl]-N-[7-(5-ethenyl-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide (CID 123733243) is 2-[4-[(dimethylamino)methyl]phenyl]-N-[7-(5-ethenyl-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-[4-[(dimethylamino)methyl]phenyl]-N-[7-(5-ethenyl-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-[4-[(dimethylamino)methyl]phenyl]-N-[7-(5-ethenyl-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide is C=Cc1ccc(C)c(-c2ccc3cc(NC(=O)C4CC4c4ccc(CN(C)C)cc4)ncc3c2)c1.
What is the InChIKey of 2-[4-[(dimethylamino)methyl]phenyl]-N-[7-(5-ethenyl-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is FZYCCTMRRXWHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O/c1-5-21-7-6-20(2)27(14-21)25-13-12-24-16-30(32-18-26(24)15-25)33-31(35)29-17-28(29)23-10-8-22(9-11-23)19-34(3)4/h5-16,18,28-29H,1,17,19H2,2-4H3,(H,32,33,35).
What are the key properties of 2-[4-[(dimethylamino)methyl]phenyl]-N-[7-(5-ethenyl-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
2-[4-[(dimethylamino)methyl]phenyl]-N-[7-(5-ethenyl-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 461.61 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(dimethylamino)methyl]phenyl]-N-[7-(5-ethenyl-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 123733243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).