4-[(7S)-7-[[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid

C26H24N2O3 — CID 24950564

IUPAC4-[(7S)-7-[[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid
SMILESN#Cc1ccc([C@@H](O)CN[C@H]2CCc3ccc(-c4ccc(C(=O)O)cc4)cc3C2)cc1
InChIInChI=1S/C26H24N2O3/c27-15-17-1-3-20(4-2-17)25(29)16-28-24-12-11-19-7-10-22(13-23(19)14-24)18-5-8-21(9-6-18)26(30)31/h1-10,13,24-25,28-29H,11-12,14,16H2,(H,30,31)/t24-,25-/m0/s1
InChIKeyWCMLBMLEOODWJM-DQEYMECFSA-N
MW412.49 g/mol
LogP4.10
Rot. Bonds6

About 4-[(7S)-7-[[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid

4-[(7S)-7-[[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid (PubChem CID 24950564) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-[(7S)-7-[[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(7S)-7-[[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid
PubChem CID24950564
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name4-[(7S)-7-[[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid
SMILESN#Cc1ccc([C@@H](O)CN[C@H]2CCc3ccc(-c4ccc(C(=O)O)cc4)cc3C2)cc1
InChIInChI=1S/C26H24N2O3/c27-15-17-1-3-20(4-2-17)25(29)16-28-24-12-11-19-7-10-22(13-23(19)14-24)18-5-8-21(9-6-18)26(30)31/h1-10,13,24-25,28-29H,11-12,14,16H2,(H,30,31)/t24-,25-/m0/s1
InChIKeyWCMLBMLEOODWJM-DQEYMECFSA-N
XLogP4.10
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[(7S)-7-[[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid 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 4-[(7S)-7-[[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid?
The IUPAC name of 4-[(7S)-7-[[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid (CID 24950564) is 4-[(7S)-7-[[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid.
What is the SMILES notation for 4-[(7S)-7-[[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid?
The canonical SMILES for 4-[(7S)-7-[[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid is N#Cc1ccc([C@@H](O)CN[C@H]2CCc3ccc(-c4ccc(C(=O)O)cc4)cc3C2)cc1.
What is the InChIKey of 4-[(7S)-7-[[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid?
The InChIKey is WCMLBMLEOODWJM-DQEYMECFSA-N. The full InChI is InChI=1S/C26H24N2O3/c27-15-17-1-3-20(4-2-17)25(29)16-28-24-12-11-19-7-10-22(13-23(19)14-24)18-5-8-21(9-6-18)26(30)31/h1-10,13,24-25,28-29H,11-12,14,16H2,(H,30,31)/t24-,25-/m0/s1.
What are the key properties of 4-[(7S)-7-[[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid?
4-[(7S)-7-[[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid has a molecular weight of 412.49 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S)-7-[[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid is sourced from PubChem (CID 24950564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).