2-hydroxy-2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-phenylacetic acid

C39H37N3O8 — CID 155433194

IUPAC2-hydroxy-2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-phenylacetic acid
SMILESCOc1cc(C(=O)N2CCC=C(c3cccc(C(O)(C(=O)O)c4ccccc4)c3)C2)ccc1CNCC(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C39H37N3O8/c1-50-34-20-25(12-13-26(34)21-40-22-33(44)30-14-16-32(43)36-31(30)15-17-35(45)41-36)37(46)42-18-6-8-27(23-42)24-7-5-11-29(19-24)39(49,38(47)48)28-9-3-2-4-10-28/h2-5,7-17,19-20,33,40,43-44,49H,6,18,21-23H2,1H3,(H,41,45)(H,47,48)
InChIKeyJRVYXGLEVVFHNX-UHFFFAOYSA-N
MW675.74 g/mol
LogP4.32
Rot. Bonds11

About 2-hydroxy-2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-phenylacetic acid

2-hydroxy-2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-phenylacetic acid (PubChem CID 155433194) has the molecular formula C39H37N3O8 and a molecular weight of 675.74 g/mol. Its IUPAC name is 2-hydroxy-2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-hydroxy-2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-phenylacetic acid
PubChem CID155433194
Molecular FormulaC39H37N3O8
Molecular Weight675.74 g/mol
Exact Mass675.26
IUPAC Name2-hydroxy-2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-phenylacetic acid
SMILESCOc1cc(C(=O)N2CCC=C(c3cccc(C(O)(C(=O)O)c4ccccc4)c3)C2)ccc1CNCC(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C39H37N3O8/c1-50-34-20-25(12-13-26(34)21-40-22-33(44)30-14-16-32(43)36-31(30)15-17-35(45)41-36)37(46)42-18-6-8-27(23-42)24-7-5-11-29(19-24)39(49,38(47)48)28-9-3-2-4-10-28/h2-5,7-17,19-20,33,40,43-44,49H,6,18,21-23H2,1H3,(H,41,45)(H,47,48)
InChIKeyJRVYXGLEVVFHNX-UHFFFAOYSA-N
XLogP4.32
TPSA172.42 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.74
LogP ≤ 54.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-hydroxy-2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-phenylacetic acid with MolForge

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Related Compounds

2-hydroxy-2-[3-[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,5-dihydropyrrol-3-yl]phenyl]-2-phenylacetic acid
CID 155433132
2-hydroxy-2-[3-[6-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]pyridazin-3-yl]phenyl]-2-phenylacetic acid
CID 155433166
2-hydroxy-2-[3-[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]pyrimidin-2-yl]phenyl]-2-phenylacetic acid
CID 155433059
(2S)-2-hydroxy-2-[3-[2-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid
CID 175040340
2-hydroxy-2-[3-[[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid
CID 122461837
2-hydroxy-2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperidin-4-yl]phenyl]-2-phenylacetic acid
CID 155433052
2-hydroxy-2-[3-[1-[2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylacetic acid
CID 155433081
2-hydroxy-2-[3-[2-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid
CID 122455831
(2S)-2-hydroxy-2-[3-[[4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperazine-1-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetic acid
CID 122455723
(2S)-2-[3-[2-[[3-[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxybenzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetic acid
CID 122455483
(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[4-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]-3-oxopropyl]pyrimidin-2-yl]phenyl]-2-phenylacetate
CID 161199452
(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]propoxy]phenyl]-2-phenylacetate
CID 122461733

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-phenylacetic acid?
The IUPAC name of 2-hydroxy-2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-phenylacetic acid (CID 155433194) is 2-hydroxy-2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-phenylacetic acid.
What is the SMILES notation for 2-hydroxy-2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-phenylacetic acid?
The canonical SMILES for 2-hydroxy-2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-phenylacetic acid is COc1cc(C(=O)N2CCC=C(c3cccc(C(O)(C(=O)O)c4ccccc4)c3)C2)ccc1CNCC(O)c1ccc(O)c2[nH]c(=O)ccc12.
What is the InChIKey of 2-hydroxy-2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-phenylacetic acid?
The InChIKey is JRVYXGLEVVFHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N3O8/c1-50-34-20-25(12-13-26(34)21-40-22-33(44)30-14-16-32(43)36-31(30)15-17-35(45)41-36)37(46)42-18-6-8-27(23-42)24-7-5-11-29(19-24)39(49,38(47)48)28-9-3-2-4-10-28/h2-5,7-17,19-20,33,40,43-44,49H,6,18,21-23H2,1H3,(H,41,45)(H,47,48).
What are the key properties of 2-hydroxy-2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-phenylacetic acid?
2-hydroxy-2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-phenylacetic acid has a molecular weight of 675.74 g/mol, XLogP of 4.32, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-phenylacetic acid is sourced from PubChem (CID 155433194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).