2-benzyl-7-[3-(dimethylamino)phenyl]-4-phenyl-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylic acid

C30H32N2O2 — CID 70113214

IUPAC2-benzyl-7-[3-(dimethylamino)phenyl]-4-phenyl-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylic acid
SMILESCN(C)c1cccc(C2=CCC(c3ccccc3)C3(C(=O)O)CN(Cc4ccccc4)CC23)c1
InChIInChI=1S/C30H32N2O2/c1-31(2)25-15-9-14-24(18-25)26-16-17-27(23-12-7-4-8-13-23)30(29(33)34)21-32(20-28(26)30)19-22-10-5-3-6-11-22/h3-16,18,27-28H,17,19-21H2,1-2H3,(H,33,34)
InChIKeyAMZBAFWVNXVLQK-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.53
Rot. Bonds6

About 2-benzyl-7-[3-(dimethylamino)phenyl]-4-phenyl-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylic acid

2-benzyl-7-[3-(dimethylamino)phenyl]-4-phenyl-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylic acid (PubChem CID 70113214) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-benzyl-7-[3-(dimethylamino)phenyl]-4-phenyl-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-7-[3-(dimethylamino)phenyl]-4-phenyl-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylic acid
PubChem CID70113214
Molecular FormulaC30H32N2O2
Molecular Weight452.60 g/mol
Exact Mass452.25
IUPAC Name2-benzyl-7-[3-(dimethylamino)phenyl]-4-phenyl-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylic acid
SMILESCN(C)c1cccc(C2=CCC(c3ccccc3)C3(C(=O)O)CN(Cc4ccccc4)CC23)c1
InChIInChI=1S/C30H32N2O2/c1-31(2)25-15-9-14-24(18-25)26-16-17-27(23-12-7-4-8-13-23)30(29(33)34)21-32(20-28(26)30)19-22-10-5-3-6-11-22/h3-16,18,27-28H,17,19-21H2,1-2H3,(H,33,34)
InChIKeyAMZBAFWVNXVLQK-UHFFFAOYSA-N
XLogP5.53
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-[3-(dimethylamino)phenyl]-4-phenyl-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylic acid?
The IUPAC name of 2-benzyl-7-[3-(dimethylamino)phenyl]-4-phenyl-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylic acid (CID 70113214) is 2-benzyl-7-[3-(dimethylamino)phenyl]-4-phenyl-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylic acid.
What is the SMILES notation for 2-benzyl-7-[3-(dimethylamino)phenyl]-4-phenyl-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylic acid?
The canonical SMILES for 2-benzyl-7-[3-(dimethylamino)phenyl]-4-phenyl-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylic acid is CN(C)c1cccc(C2=CCC(c3ccccc3)C3(C(=O)O)CN(Cc4ccccc4)CC23)c1.
What is the InChIKey of 2-benzyl-7-[3-(dimethylamino)phenyl]-4-phenyl-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylic acid?
The InChIKey is AMZBAFWVNXVLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2/c1-31(2)25-15-9-14-24(18-25)26-16-17-27(23-12-7-4-8-13-23)30(29(33)34)21-32(20-28(26)30)19-22-10-5-3-6-11-22/h3-16,18,27-28H,17,19-21H2,1-2H3,(H,33,34).
What are the key properties of 2-benzyl-7-[3-(dimethylamino)phenyl]-4-phenyl-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylic acid?
2-benzyl-7-[3-(dimethylamino)phenyl]-4-phenyl-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylic acid has a molecular weight of 452.60 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-[3-(dimethylamino)phenyl]-4-phenyl-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylic acid is sourced from PubChem (CID 70113214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).