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

C24H23ClN2O4 — CID 24949572

IUPAC3-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)nc2)CC3)c1
InChIInChI=1S/C24H23ClN2O4/c25-23-9-6-17(13-27-23)22(28)14-26-19-7-4-15-5-8-21(12-18(15)10-19)31-20-3-1-2-16(11-20)24(29)30/h1-3,5-6,8-9,11-13,19,22,26,28H,4,7,10,14H2,(H,29,30)/t19-,22-/m0/s1
InChIKeyMNUKAUHYDBVOLU-UGKGYDQZSA-N
MW438.91 g/mol
LogP4.41
Rot. Bonds7

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

3-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid (PubChem CID 24949572) has the molecular formula C24H23ClN2O4 and a molecular weight of 438.91 g/mol. Its IUPAC name is 3-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid.

Molecular Properties

Compound Name3-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid
PubChem CID24949572
Molecular FormulaC24H23ClN2O4
Molecular Weight438.91 g/mol
Exact Mass438.13
IUPAC Name3-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)nc2)CC3)c1
InChIInChI=1S/C24H23ClN2O4/c25-23-9-6-17(13-27-23)22(28)14-26-19-7-4-15-5-8-21(12-18(15)10-19)31-20-3-1-2-16(11-20)24(29)30/h1-3,5-6,8-9,11-13,19,22,26,28H,4,7,10,14H2,(H,29,30)/t19-,22-/m0/s1
InChIKeyMNUKAUHYDBVOLU-UGKGYDQZSA-N
XLogP4.41
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]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 3-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid?
The IUPAC name of 3-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid (CID 24949572) is 3-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid.
What is the SMILES notation for 3-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid?
The canonical SMILES for 3-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid is O=C(O)c1cccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)nc2)CC3)c1.
What is the InChIKey of 3-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid?
The InChIKey is MNUKAUHYDBVOLU-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H23ClN2O4/c25-23-9-6-17(13-27-23)22(28)14-26-19-7-4-15-5-8-21(12-18(15)10-19)31-20-3-1-2-16(11-20)24(29)30/h1-3,5-6,8-9,11-13,19,22,26,28H,4,7,10,14H2,(H,29,30)/t19-,22-/m0/s1.
What are the key properties of 3-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid?
3-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid has a molecular weight of 438.91 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid is sourced from PubChem (CID 24949572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).