trans-(1R,2R)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide

C27H24N2O2 — CID 11892264

IUPACtrans-(1R,2R)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3cnccc23)c1
InChIInChI=1S/C27H24N2O2/c1-31-21-9-5-8-19(14-21)22-11-10-20(26-17-28-13-12-23(22)26)16-29-27(30)25-15-24(25)18-6-3-2-4-7-18/h2-14,17,24-25H,15-16H2,1H3,(H,29,30)/t24-,25+/m0/s1
InChIKeyQMPLJAUNMPNDSI-LOSJGSFVSA-N
MW408.50 g/mol
LogP5.33
Rot. Bonds6

About trans-(1R,2R)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 11892264) has the molecular formula C27H24N2O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is trans-(1R,2R)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID11892264
Molecular FormulaC27H24N2O2
Molecular Weight408.50 g/mol
Exact Mass408.18
IUPAC Nametrans-(1R,2R)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3cnccc23)c1
InChIInChI=1S/C27H24N2O2/c1-31-21-9-5-8-19(14-21)22-11-10-20(26-17-28-13-12-23(22)26)16-29-27(30)25-15-24(25)18-6-3-2-4-7-18/h2-14,17,24-25H,15-16H2,1H3,(H,29,30)/t24-,25+/m0/s1
InChIKeyQMPLJAUNMPNDSI-LOSJGSFVSA-N
XLogP5.33
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze trans-(1R,2R)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide (CID 11892264) is trans-(1R,2R)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide is COc1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3cnccc23)c1.
What is the InChIKey of trans-(1R,2R)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is QMPLJAUNMPNDSI-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H24N2O2/c1-31-21-9-5-8-19(14-21)22-11-10-20(26-17-28-13-12-23(22)26)16-29-27(30)25-15-24(25)18-6-3-2-4-7-18/h2-14,17,24-25H,15-16H2,1H3,(H,29,30)/t24-,25+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 11892264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).