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

C24H22Cl2N2O4 — CID 87947673

IUPAC3-[[(7S)-7-[[(2R)-2-(5,6-dichloro-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)c2cnc(Cl)c(Cl)c2)CC3)c1
InChIInChI=1S/C24H22Cl2N2O4/c25-21-11-17(12-28-23(21)26)22(29)13-27-18-6-4-14-5-7-20(10-16(14)8-18)32-19-3-1-2-15(9-19)24(30)31/h1-3,5,7,9-12,18,22,27,29H,4,6,8,13H2,(H,30,31)/t18-,22-/m0/s1
InChIKeyPXEJHSUZBDLPPE-AVRDEDQJSA-N
MW473.36 g/mol
LogP5.06
Rot. Bonds7

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

3-[[(7S)-7-[[(2R)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid (PubChem CID 87947673) has the molecular formula C24H22Cl2N2O4 and a molecular weight of 473.36 g/mol. Its IUPAC name is 3-[[(7S)-7-[[(2R)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid.

Molecular Properties

Compound Name3-[[(7S)-7-[[(2R)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid
PubChem CID87947673
Molecular FormulaC24H22Cl2N2O4
Molecular Weight473.36 g/mol
Exact Mass472.10
IUPAC Name3-[[(7S)-7-[[(2R)-2-(5,6-dichloro-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)c2cnc(Cl)c(Cl)c2)CC3)c1
InChIInChI=1S/C24H22Cl2N2O4/c25-21-11-17(12-28-23(21)26)22(29)13-27-18-6-4-14-5-7-20(10-16(14)8-18)32-19-3-1-2-15(9-19)24(30)31/h1-3,5,7,9-12,18,22,27,29H,4,6,8,13H2,(H,30,31)/t18-,22-/m0/s1
InChIKeyPXEJHSUZBDLPPE-AVRDEDQJSA-N
XLogP5.06
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.36
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(7S)-7-[[(2R)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid?
The IUPAC name of 3-[[(7S)-7-[[(2R)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid (CID 87947673) is 3-[[(7S)-7-[[(2R)-2-(5,6-dichloro-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-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid?
The canonical SMILES for 3-[[(7S)-7-[[(2R)-2-(5,6-dichloro-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)c2cnc(Cl)c(Cl)c2)CC3)c1.
What is the InChIKey of 3-[[(7S)-7-[[(2R)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid?
The InChIKey is PXEJHSUZBDLPPE-AVRDEDQJSA-N. The full InChI is InChI=1S/C24H22Cl2N2O4/c25-21-11-17(12-28-23(21)26)22(29)13-27-18-6-4-14-5-7-20(10-16(14)8-18)32-19-3-1-2-15(9-19)24(30)31/h1-3,5,7,9-12,18,22,27,29H,4,6,8,13H2,(H,30,31)/t18-,22-/m0/s1.
What are the key properties of 3-[[(7S)-7-[[(2R)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid?
3-[[(7S)-7-[[(2R)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid has a molecular weight of 473.36 g/mol, XLogP of 5.06, 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-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid is sourced from PubChem (CID 87947673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).