4-[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid

C24H23ClN2O3 — CID 24950568

IUPAC4-[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)nc2)CC3)cc1
InChIInChI=1S/C24H23ClN2O3/c25-23-10-8-19(13-27-23)22(28)14-26-21-9-7-16-3-6-18(11-20(16)12-21)15-1-4-17(5-2-15)24(29)30/h1-6,8,10-11,13,21-22,26,28H,7,9,12,14H2,(H,29,30)/t21-,22-/m0/s1
InChIKeyGPISTKPIQBYKBI-VXKWHMMOSA-N
MW422.91 g/mol
LogP4.28
Rot. Bonds6

About 4-[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid

4-[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid (PubChem CID 24950568) has the molecular formula C24H23ClN2O3 and a molecular weight of 422.91 g/mol. Its IUPAC name is 4-[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid
PubChem CID24950568
Molecular FormulaC24H23ClN2O3
Molecular Weight422.91 g/mol
Exact Mass422.14
IUPAC Name4-[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)nc2)CC3)cc1
InChIInChI=1S/C24H23ClN2O3/c25-23-10-8-19(13-27-23)22(28)14-26-21-9-7-16-3-6-18(11-20(16)12-21)15-1-4-17(5-2-15)24(29)30/h1-6,8,10-11,13,21-22,26,28H,7,9,12,14H2,(H,29,30)/t21-,22-/m0/s1
InChIKeyGPISTKPIQBYKBI-VXKWHMMOSA-N
XLogP4.28
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-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-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid?
The IUPAC name of 4-[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid (CID 24950568) is 4-[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid.
What is the SMILES notation for 4-[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid?
The canonical SMILES for 4-[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)nc2)CC3)cc1.
What is the InChIKey of 4-[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid?
The InChIKey is GPISTKPIQBYKBI-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H23ClN2O3/c25-23-10-8-19(13-27-23)22(28)14-26-21-9-7-16-3-6-18(11-20(16)12-21)15-1-4-17(5-2-15)24(29)30/h1-6,8,10-11,13,21-22,26,28H,7,9,12,14H2,(H,29,30)/t21-,22-/m0/s1.
What are the key properties of 4-[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid?
4-[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid has a molecular weight of 422.91 g/mol, XLogP of 4.28, 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-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid is sourced from PubChem (CID 24950568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).