4-[(7S)-7-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid

C24H24N2O3 — CID 24949724

IUPAC4-[(7S)-7-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccnc2)CC3)cc1
InChIInChI=1S/C24H24N2O3/c27-23(20-2-1-11-25-14-20)15-26-22-10-9-17-5-8-19(12-21(17)13-22)16-3-6-18(7-4-16)24(28)29/h1-8,11-12,14,22-23,26-27H,9-10,13,15H2,(H,28,29)/t22-,23-/m0/s1
InChIKeyMEEVTPQSLOSEEA-GOTSBHOMSA-N
MW388.47 g/mol
LogP3.63
Rot. Bonds6

About 4-[(7S)-7-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid

4-[(7S)-7-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid (PubChem CID 24949724) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 4-[(7S)-7-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(7S)-7-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid
PubChem CID24949724
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name4-[(7S)-7-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccnc2)CC3)cc1
InChIInChI=1S/C24H24N2O3/c27-23(20-2-1-11-25-14-20)15-26-22-10-9-17-5-8-19(12-21(17)13-22)16-3-6-18(7-4-16)24(28)29/h1-8,11-12,14,22-23,26-27H,9-10,13,15H2,(H,28,29)/t22-,23-/m0/s1
InChIKeyMEEVTPQSLOSEEA-GOTSBHOMSA-N
XLogP3.63
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-7-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid?
The IUPAC name of 4-[(7S)-7-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid (CID 24949724) is 4-[(7S)-7-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid.
What is the SMILES notation for 4-[(7S)-7-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid?
The canonical SMILES for 4-[(7S)-7-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccnc2)CC3)cc1.
What is the InChIKey of 4-[(7S)-7-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid?
The InChIKey is MEEVTPQSLOSEEA-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H24N2O3/c27-23(20-2-1-11-25-14-20)15-26-22-10-9-17-5-8-19(12-21(17)13-22)16-3-6-18(7-4-16)24(28)29/h1-8,11-12,14,22-23,26-27H,9-10,13,15H2,(H,28,29)/t22-,23-/m0/s1.
What are the key properties of 4-[(7S)-7-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid?
4-[(7S)-7-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid has a molecular weight of 388.47 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S)-7-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid is sourced from PubChem (CID 24949724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).