4-[2-[2-(2-hydroxyphenyl)ethyl-[(5S)-5,6,7,8-tetrahydroquinolin-5-yl]amino]ethyl]benzoic acid

C26H28N2O3 — CID 175851080

IUPAC4-[2-[2-(2-hydroxyphenyl)ethyl-[(5S)-5,6,7,8-tetrahydroquinolin-5-yl]amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN(CCc2ccccc2O)[C@H]2CCCc3ncccc32)cc1
InChIInChI=1S/C26H28N2O3/c29-25-9-2-1-5-20(25)15-18-28(17-14-19-10-12-21(13-11-19)26(30)31)24-8-3-7-23-22(24)6-4-16-27-23/h1-2,4-6,9-13,16,24,29H,3,7-8,14-15,17-18H2,(H,30,31)/t24-/m0/s1
InChIKeyGUVGUSKEXRXZFZ-DEOSSOPVSA-N
MW416.52 g/mol
LogP4.65
Rot. Bonds8

About 4-[2-[2-(2-hydroxyphenyl)ethyl-[(5S)-5,6,7,8-tetrahydroquinolin-5-yl]amino]ethyl]benzoic acid

4-[2-[2-(2-hydroxyphenyl)ethyl-[(5S)-5,6,7,8-tetrahydroquinolin-5-yl]amino]ethyl]benzoic acid (PubChem CID 175851080) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 4-[2-[2-(2-hydroxyphenyl)ethyl-[(5S)-5,6,7,8-tetrahydroquinolin-5-yl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-(2-hydroxyphenyl)ethyl-[(5S)-5,6,7,8-tetrahydroquinolin-5-yl]amino]ethyl]benzoic acid
PubChem CID175851080
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name4-[2-[2-(2-hydroxyphenyl)ethyl-[(5S)-5,6,7,8-tetrahydroquinolin-5-yl]amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN(CCc2ccccc2O)[C@H]2CCCc3ncccc32)cc1
InChIInChI=1S/C26H28N2O3/c29-25-9-2-1-5-20(25)15-18-28(17-14-19-10-12-21(13-11-19)26(30)31)24-8-3-7-23-22(24)6-4-16-27-23/h1-2,4-6,9-13,16,24,29H,3,7-8,14-15,17-18H2,(H,30,31)/t24-/m0/s1
InChIKeyGUVGUSKEXRXZFZ-DEOSSOPVSA-N
XLogP4.65
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-[2-(2-hydroxyphenyl)ethyl-[(5S)-5,6,7,8-tetrahydroquinolin-5-yl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

5-[2-(4-carboxyphenyl)ethyl-[2-[5-fluoro-2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid
CID 73058305
(5S)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[6-chloro-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid
CID 171469787
4-[2-[(2-acetyl-5,6,7,8-tetrahydroquinolin-5-yl)-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl]amino]ethyl]benzoic acid
CID 138601584
sodium (5R)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate
CID 168967495
5-[4-carboxybutyl-[2-(2-phenylmethoxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 118040726
ethyl 5-[(5-ethoxy-5-oxopentyl)-[2-(2-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 118179072
5-[4-carboxybutyl-[2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethoxy)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 118040485
1-[2-[2-(methoxymethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 142722832
5-[4-carboxybutyl-[2-[2-[[4-(3-methylbut-1-ynyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 118040739
4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoic acid
CID 10022111
N-cyclopentyl-N-(2-phenylethyl)pyridine-2-carboxamide
CID 86927162
4-[2-(2-phenylmethoxy-3-pyridinyl)ethyl]benzoic acid
CID 18973964

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2-hydroxyphenyl)ethyl-[(5S)-5,6,7,8-tetrahydroquinolin-5-yl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-(2-hydroxyphenyl)ethyl-[(5S)-5,6,7,8-tetrahydroquinolin-5-yl]amino]ethyl]benzoic acid (CID 175851080) is 4-[2-[2-(2-hydroxyphenyl)ethyl-[(5S)-5,6,7,8-tetrahydroquinolin-5-yl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-(2-hydroxyphenyl)ethyl-[(5S)-5,6,7,8-tetrahydroquinolin-5-yl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-(2-hydroxyphenyl)ethyl-[(5S)-5,6,7,8-tetrahydroquinolin-5-yl]amino]ethyl]benzoic acid is O=C(O)c1ccc(CCN(CCc2ccccc2O)[C@H]2CCCc3ncccc32)cc1.
What is the InChIKey of 4-[2-[2-(2-hydroxyphenyl)ethyl-[(5S)-5,6,7,8-tetrahydroquinolin-5-yl]amino]ethyl]benzoic acid?
The InChIKey is GUVGUSKEXRXZFZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28N2O3/c29-25-9-2-1-5-20(25)15-18-28(17-14-19-10-12-21(13-11-19)26(30)31)24-8-3-7-23-22(24)6-4-16-27-23/h1-2,4-6,9-13,16,24,29H,3,7-8,14-15,17-18H2,(H,30,31)/t24-/m0/s1.
What are the key properties of 4-[2-[2-(2-hydroxyphenyl)ethyl-[(5S)-5,6,7,8-tetrahydroquinolin-5-yl]amino]ethyl]benzoic acid?
4-[2-[2-(2-hydroxyphenyl)ethyl-[(5S)-5,6,7,8-tetrahydroquinolin-5-yl]amino]ethyl]benzoic acid has a molecular weight of 416.52 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2-hydroxyphenyl)ethyl-[(5S)-5,6,7,8-tetrahydroquinolin-5-yl]amino]ethyl]benzoic acid is sourced from PubChem (CID 175851080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).