methyl (1R,2R,3R)-2-[4-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)phenyl]-3-phenylcyclopropane-1-carboxylate

C28H27NO2 — CID 86721145

IUPACmethyl (1R,2R,3R)-2-[4-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)phenyl]-3-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2ccc3c(c2)CN(C2CC2)C3)cc1
InChIInChI=1S/C28H27NO2/c1-31-28(30)27-25(19-5-3-2-4-6-19)26(27)20-9-7-18(8-10-20)21-11-12-22-16-29(24-13-14-24)17-23(22)15-21/h2-12,15,24-27H,13-14,16-17H2,1H3/t25-,26-,27-/m1/s1
InChIKeyLEPHQZKXLRFGBP-ZONZVBGPSA-N
MW409.53 g/mol
LogP5.50
Rot. Bonds5

About methyl (1R,2R,3R)-2-[4-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)phenyl]-3-phenylcyclopropane-1-carboxylate

methyl (1R,2R,3R)-2-[4-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)phenyl]-3-phenylcyclopropane-1-carboxylate (PubChem CID 86721145) has the molecular formula C28H27NO2 and a molecular weight of 409.53 g/mol. Its IUPAC name is methyl (1R,2R,3R)-2-[4-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)phenyl]-3-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3R)-2-[4-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)phenyl]-3-phenylcyclopropane-1-carboxylate
PubChem CID86721145
Molecular FormulaC28H27NO2
Molecular Weight409.53 g/mol
Exact Mass409.20
IUPAC Namemethyl (1R,2R,3R)-2-[4-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)phenyl]-3-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2ccc3c(c2)CN(C2CC2)C3)cc1
InChIInChI=1S/C28H27NO2/c1-31-28(30)27-25(19-5-3-2-4-6-19)26(27)20-9-7-18(8-10-20)21-11-12-22-16-29(24-13-14-24)17-23(22)15-21/h2-12,15,24-27H,13-14,16-17H2,1H3/t25-,26-,27-/m1/s1
InChIKeyLEPHQZKXLRFGBP-ZONZVBGPSA-N
XLogP5.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,2R,3R)-2-[4-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)phenyl]-3-phenylcyclopropane-1-carboxylate 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 methyl (1R,2R,3R)-2-[4-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)phenyl]-3-phenylcyclopropane-1-carboxylate?
The IUPAC name of methyl (1R,2R,3R)-2-[4-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)phenyl]-3-phenylcyclopropane-1-carboxylate (CID 86721145) is methyl (1R,2R,3R)-2-[4-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)phenyl]-3-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,3R)-2-[4-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)phenyl]-3-phenylcyclopropane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,3R)-2-[4-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)phenyl]-3-phenylcyclopropane-1-carboxylate is COC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2ccc3c(c2)CN(C2CC2)C3)cc1.
What is the InChIKey of methyl (1R,2R,3R)-2-[4-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)phenyl]-3-phenylcyclopropane-1-carboxylate?
The InChIKey is LEPHQZKXLRFGBP-ZONZVBGPSA-N. The full InChI is InChI=1S/C28H27NO2/c1-31-28(30)27-25(19-5-3-2-4-6-19)26(27)20-9-7-18(8-10-20)21-11-12-22-16-29(24-13-14-24)17-23(22)15-21/h2-12,15,24-27H,13-14,16-17H2,1H3/t25-,26-,27-/m1/s1.
What are the key properties of methyl (1R,2R,3R)-2-[4-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)phenyl]-3-phenylcyclopropane-1-carboxylate?
methyl (1R,2R,3R)-2-[4-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)phenyl]-3-phenylcyclopropane-1-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3R)-2-[4-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)phenyl]-3-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 86721145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).