2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-3-carboxylic acid

C24H23ClN2O4 — CID 24949414

IUPAC2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Oc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CC2
InChIInChI=1S/C24H23ClN2O4/c25-18-4-1-3-16(11-18)22(28)14-27-19-8-6-15-7-9-20(13-17(15)12-19)31-23-21(24(29)30)5-2-10-26-23/h1-5,7,9-11,13,19,22,27-28H,6,8,12,14H2,(H,29,30)/t19-,22-/m0/s1
InChIKeyIEHGSMRGTQBBGO-UGKGYDQZSA-N
MW438.91 g/mol
LogP4.41
Rot. Bonds7

About 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-3-carboxylic acid

2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-3-carboxylic acid (PubChem CID 24949414) has the molecular formula C24H23ClN2O4 and a molecular weight of 438.91 g/mol. Its IUPAC name is 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-3-carboxylic acid
PubChem CID24949414
Molecular FormulaC24H23ClN2O4
Molecular Weight438.91 g/mol
Exact Mass438.13
IUPAC Name2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Oc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CC2
InChIInChI=1S/C24H23ClN2O4/c25-18-4-1-3-16(11-18)22(28)14-27-19-8-6-15-7-9-20(13-17(15)12-19)31-23-21(24(29)30)5-2-10-26-23/h1-5,7,9-11,13,19,22,27-28H,6,8,12,14H2,(H,29,30)/t19-,22-/m0/s1
InChIKeyIEHGSMRGTQBBGO-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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-3-carboxylic acid (CID 24949414) is 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-3-carboxylic acid is O=C(O)c1cccnc1Oc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CC2.
What is the InChIKey of 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-3-carboxylic acid?
The InChIKey is IEHGSMRGTQBBGO-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H23ClN2O4/c25-18-4-1-3-16(11-18)22(28)14-27-19-8-6-15-7-9-20(13-17(15)12-19)31-23-21(24(29)30)5-2-10-26-23/h1-5,7,9-11,13,19,22,27-28H,6,8,12,14H2,(H,29,30)/t19-,22-/m0/s1.
What are the key properties of 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-3-carboxylic acid?
2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-3-carboxylic 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 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 24949414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).