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

C24H23ClN2O3 — CID 24949420

IUPAC6-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)nc1
InChIInChI=1S/C24H23ClN2O3/c25-20-3-1-2-17(11-20)23(28)14-26-21-8-6-15-4-5-16(10-19(15)12-21)22-9-7-18(13-27-22)24(29)30/h1-5,7,9-11,13,21,23,26,28H,6,8,12,14H2,(H,29,30)/t21-,23-/m0/s1
InChIKeyDTUBINNOYURNEY-GMAHTHKFSA-N
MW422.91 g/mol
LogP4.28
Rot. Bonds6

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

6-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]pyridine-3-carboxylic acid (PubChem CID 24949420) has the molecular formula C24H23ClN2O3 and a molecular weight of 422.91 g/mol. Its IUPAC name is 6-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]pyridine-3-carboxylic acid
PubChem CID24949420
Molecular FormulaC24H23ClN2O3
Molecular Weight422.91 g/mol
Exact Mass422.14
IUPAC Name6-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)nc1
InChIInChI=1S/C24H23ClN2O3/c25-20-3-1-2-17(11-20)23(28)14-26-21-8-6-15-4-5-16(10-19(15)12-21)22-9-7-18(13-27-22)24(29)30/h1-5,7,9-11,13,21,23,26,28H,6,8,12,14H2,(H,29,30)/t21-,23-/m0/s1
InChIKeyDTUBINNOYURNEY-GMAHTHKFSA-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

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Frequently Asked Questions

What is the IUPAC name of 6-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]pyridine-3-carboxylic acid (CID 24949420) is 6-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)nc1.
What is the InChIKey of 6-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]pyridine-3-carboxylic acid?
The InChIKey is DTUBINNOYURNEY-GMAHTHKFSA-N. The full InChI is InChI=1S/C24H23ClN2O3/c25-20-3-1-2-17(11-20)23(28)14-26-21-8-6-15-4-5-16(10-19(15)12-21)22-9-7-18(13-27-22)24(29)30/h1-5,7,9-11,13,21,23,26,28H,6,8,12,14H2,(H,29,30)/t21-,23-/m0/s1.
What are the key properties of 6-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]pyridine-3-carboxylic acid?
6-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]pyridine-3-carboxylic 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 6-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 24949420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).