3-[[(7S)-7-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid

C24H24N2O4 — CID 24950240

IUPAC3-[[(7S)-7-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccnc2)CC3)c1
InChIInChI=1S/C24H24N2O4/c27-23(18-4-2-10-25-14-18)15-26-20-8-6-16-7-9-22(13-19(16)11-20)30-21-5-1-3-17(12-21)24(28)29/h1-5,7,9-10,12-14,20,23,26-27H,6,8,11,15H2,(H,28,29)/t20-,23-/m0/s1
InChIKeyNLRNLTPNVGUFQX-REWPJTCUSA-N
MW404.47 g/mol
LogP3.75
Rot. Bonds7

About 3-[[(7S)-7-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid

3-[[(7S)-7-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid (PubChem CID 24950240) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-[[(7S)-7-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid.

Molecular Properties

Compound Name3-[[(7S)-7-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid
PubChem CID24950240
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name3-[[(7S)-7-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccnc2)CC3)c1
InChIInChI=1S/C24H24N2O4/c27-23(18-4-2-10-25-14-18)15-26-20-8-6-16-7-9-22(13-19(16)11-20)30-21-5-1-3-17(12-21)24(28)29/h1-5,7,9-10,12-14,20,23,26-27H,6,8,11,15H2,(H,28,29)/t20-,23-/m0/s1
InChIKeyNLRNLTPNVGUFQX-REWPJTCUSA-N
XLogP3.75
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(7S)-7-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid?
The IUPAC name of 3-[[(7S)-7-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid (CID 24950240) is 3-[[(7S)-7-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid.
What is the SMILES notation for 3-[[(7S)-7-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid?
The canonical SMILES for 3-[[(7S)-7-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]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)c2cccnc2)CC3)c1.
What is the InChIKey of 3-[[(7S)-7-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid?
The InChIKey is NLRNLTPNVGUFQX-REWPJTCUSA-N. The full InChI is InChI=1S/C24H24N2O4/c27-23(18-4-2-10-25-14-18)15-26-20-8-6-16-7-9-22(13-19(16)11-20)30-21-5-1-3-17(12-21)24(28)29/h1-5,7,9-10,12-14,20,23,26-27H,6,8,11,15H2,(H,28,29)/t20-,23-/m0/s1.
What are the key properties of 3-[[(7S)-7-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid?
3-[[(7S)-7-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid has a molecular weight of 404.47 g/mol, XLogP of 3.75, 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-hydroxy-2-pyridin-3-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid is sourced from PubChem (CID 24950240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).