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

C25H27Cl3N2O5 — CID 24950241

IUPAC5-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methoxybenzoic acid;dihydrochloride
SMILESCOc1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)nc2)CC3)cc1C(=O)O.Cl.Cl
InChIInChI=1S/C25H25ClN2O5.2ClH/c1-32-23-8-7-20(12-21(23)25(30)31)33-19-6-3-15-2-5-18(10-17(15)11-19)27-14-22(29)16-4-9-24(26)28-13-16;;/h3-4,6-9,11-13,18,22,27,29H,2,5,10,14H2,1H3,(H,30,31);2*1H/t18-,22-;;/m0../s1
InChIKeyQEBPBEGBXRJKAS-BZKLBDBUSA-N
MW541.86 g/mol
LogP5.26
Rot. Bonds8

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

5-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methoxybenzoic acid;dihydrochloride (PubChem CID 24950241) has the molecular formula C25H27Cl3N2O5 and a molecular weight of 541.86 g/mol. Its IUPAC name is 5-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methoxybenzoic acid;dihydrochloride.

Molecular Properties

Compound Name5-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methoxybenzoic acid;dihydrochloride
PubChem CID24950241
Molecular FormulaC25H27Cl3N2O5
Molecular Weight541.86 g/mol
Exact Mass540.10
IUPAC Name5-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methoxybenzoic acid;dihydrochloride
SMILESCOc1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)nc2)CC3)cc1C(=O)O.Cl.Cl
InChIInChI=1S/C25H25ClN2O5.2ClH/c1-32-23-8-7-20(12-21(23)25(30)31)33-19-6-3-15-2-5-18(10-17(15)11-19)27-14-22(29)16-4-9-24(26)28-13-16;;/h3-4,6-9,11-13,18,22,27,29H,2,5,10,14H2,1H3,(H,30,31);2*1H/t18-,22-;;/m0../s1
InChIKeyQEBPBEGBXRJKAS-BZKLBDBUSA-N
XLogP5.26
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.86
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 5-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methoxybenzoic acid;dihydrochloride?
The IUPAC name of 5-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methoxybenzoic acid;dihydrochloride (CID 24950241) is 5-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methoxybenzoic acid;dihydrochloride.
What is the SMILES notation for 5-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methoxybenzoic acid;dihydrochloride?
The canonical SMILES for 5-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methoxybenzoic acid;dihydrochloride is COc1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)nc2)CC3)cc1C(=O)O.Cl.Cl.
What is the InChIKey of 5-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methoxybenzoic acid;dihydrochloride?
The InChIKey is QEBPBEGBXRJKAS-BZKLBDBUSA-N. The full InChI is InChI=1S/C25H25ClN2O5.2ClH/c1-32-23-8-7-20(12-21(23)25(30)31)33-19-6-3-15-2-5-18(10-17(15)11-19)27-14-22(29)16-4-9-24(26)28-13-16;;/h3-4,6-9,11-13,18,22,27,29H,2,5,10,14H2,1H3,(H,30,31);2*1H/t18-,22-;;/m0../s1.
What are the key properties of 5-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methoxybenzoic acid;dihydrochloride?
5-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methoxybenzoic acid;dihydrochloride has a molecular weight of 541.86 g/mol, XLogP of 5.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methoxybenzoic acid;dihydrochloride is sourced from PubChem (CID 24950241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).