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

C24H23ClN2O4 — CID 24949891

IUPAC6-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)nc1
InChIInChI=1S/C24H23ClN2O4/c25-19-3-1-2-16(10-19)22(28)14-26-20-7-4-15-5-8-21(12-18(15)11-20)31-23-9-6-17(13-27-23)24(29)30/h1-3,5-6,8-10,12-13,20,22,26,28H,4,7,11,14H2,(H,29,30)/t20-,22-/m0/s1
InChIKeyCMDOHFNBDHCOOG-UNMCSNQZSA-N
MW438.91 g/mol
LogP4.41
Rot. Bonds7

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

6-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-3-carboxylic acid (PubChem CID 24949891) has the molecular formula C24H23ClN2O4 and a molecular weight of 438.91 g/mol. Its IUPAC name is 6-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-3-carboxylic acid
PubChem CID24949891
Molecular FormulaC24H23ClN2O4
Molecular Weight438.91 g/mol
Exact Mass438.13
IUPAC Name6-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)nc1
InChIInChI=1S/C24H23ClN2O4/c25-19-3-1-2-16(10-19)22(28)14-26-20-7-4-15-5-8-21(12-18(15)11-20)31-23-9-6-17(13-27-23)24(29)30/h1-3,5-6,8-10,12-13,20,22,26,28H,4,7,11,14H2,(H,29,30)/t20-,22-/m0/s1
InChIKeyCMDOHFNBDHCOOG-UNMCSNQZSA-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 6-[[(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 6-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-3-carboxylic acid (CID 24949891) is 6-[[(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 6-[[(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 6-[[(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)c1ccc(Oc2ccc3c(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]oxy]pyridine-3-carboxylic acid?
The InChIKey is CMDOHFNBDHCOOG-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H23ClN2O4/c25-19-3-1-2-16(10-19)22(28)14-26-20-7-4-15-5-8-21(12-18(15)11-20)31-23-9-6-17(13-27-23)24(29)30/h1-3,5-6,8-10,12-13,20,22,26,28H,4,7,11,14H2,(H,29,30)/t20-,22-/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]oxy]pyridine-3-carboxylic acid?
6-[[(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 6-[[(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 24949891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).