(3S)-4-[6-[3-[3-[7-[(2S)-3-carboxy-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-3-hydroxybutanoic acid

C36H36Cl2N4O6 — CID 166561687

IUPAC(3S)-4-[6-[3-[3-[7-[(2S)-3-carboxy-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-3-hydroxybutanoic acid
SMILESO=C(O)C[C@H](O)CN1CCc2cc(-c3cccc(-c4cccc(-c5cc6c(cn5)CN(C[C@@H](O)CC(=O)O)CC6)c4Cl)c3Cl)ncc2C1
InChIInChI=1S/C36H36Cl2N4O6/c37-35-27(3-1-5-29(35)31-11-21-7-9-41(17-23(21)15-39-31)19-25(43)13-33(45)46)28-4-2-6-30(36(28)38)32-12-22-8-10-42(18-24(22)16-40-32)20-26(44)14-34(47)48/h1-6,11-12,15-16,25-26,43-44H,7-10,13-14,17-20H2,(H,45,46)(H,47,48)/t25-,26-/m0/s1
InChIKeyABYUOTZGERABKQ-UIOOFZCWSA-N
MW691.61 g/mol
LogP5.17
Rot. Bonds11

About (3S)-4-[6-[3-[3-[7-[(2S)-3-carboxy-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-3-hydroxybutanoic acid

(3S)-4-[6-[3-[3-[7-[(2S)-3-carboxy-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-3-hydroxybutanoic acid (PubChem CID 166561687) has the molecular formula C36H36Cl2N4O6 and a molecular weight of 691.61 g/mol. Its IUPAC name is (3S)-4-[6-[3-[3-[7-[(2S)-3-carboxy-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(3S)-4-[6-[3-[3-[7-[(2S)-3-carboxy-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-3-hydroxybutanoic acid
PubChem CID166561687
Molecular FormulaC36H36Cl2N4O6
Molecular Weight691.61 g/mol
Exact Mass690.20
IUPAC Name(3S)-4-[6-[3-[3-[7-[(2S)-3-carboxy-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-3-hydroxybutanoic acid
SMILESO=C(O)C[C@H](O)CN1CCc2cc(-c3cccc(-c4cccc(-c5cc6c(cn5)CN(C[C@@H](O)CC(=O)O)CC6)c4Cl)c3Cl)ncc2C1
InChIInChI=1S/C36H36Cl2N4O6/c37-35-27(3-1-5-29(35)31-11-21-7-9-41(17-23(21)15-39-31)19-25(43)13-33(45)46)28-4-2-6-30(36(28)38)32-12-22-8-10-42(18-24(22)16-40-32)20-26(44)14-34(47)48/h1-6,11-12,15-16,25-26,43-44H,7-10,13-14,17-20H2,(H,45,46)(H,47,48)/t25-,26-/m0/s1
InChIKeyABYUOTZGERABKQ-UIOOFZCWSA-N
XLogP5.17
TPSA147.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.61
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S)-4-[6-[3-[3-[7-[(2S)-3-carboxy-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-3-hydroxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-4-[6-[2-chloro-3-[2-chloro-3-[2-[(2S)-2-hydroxy-4-oxopentyl]-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxybutanoic acid
CID 170203525
(3S)-4-[5-[2-chloro-3-[2-chloro-3-[2-[(2S)-2-hydroxy-4-oxopentyl]-1,3-dihydroisoindol-5-yl]phenyl]phenyl]-1,3-dihydroisoindol-2-yl]-3-hydroxybutanoic acid
CID 170203499
2-[7-[3-[3-[2-(carboxymethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 166561671
3-[6-[4-[(3-chlorophenyl)methoxy]phenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propanoic acid
CID 126619039
(2S)-1-[(6-chloropyrazin-2-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 96528543
ethyl 4-[7-[2-chloro-3-[2-chloro-3-[2-(4-ethoxy-2-hydroxypent-4-enyl)-8-methyl-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]phenyl]-8-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3-hydroxybutanoate
CID 170203530
2-(2,3-dihydroxypropyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 82582338
N-[2-chloro-3-[2-chloro-3-[[4-cyclopropyl-5-[[(2R)-2-methylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-7-[(2R)-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carboxamide
CID 170046311
3-hydroxy-4-(4-oxo-2,3-dihydroquinolin-1-yl)butanoic acid
CID 82770508
4-[2-[2-[[2-chloro-3-[2-chloro-3-[[7-[(2R)-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid
CID 168855390
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide
CID 90328743
7-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-2,6-naphthyridine-4,1'-cyclopropane]-1-one
CID 175340157

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[6-[3-[3-[7-[(2S)-3-carboxy-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-3-hydroxybutanoic acid?
The IUPAC name of (3S)-4-[6-[3-[3-[7-[(2S)-3-carboxy-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-3-hydroxybutanoic acid (CID 166561687) is (3S)-4-[6-[3-[3-[7-[(2S)-3-carboxy-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-3-hydroxybutanoic acid.
What is the SMILES notation for (3S)-4-[6-[3-[3-[7-[(2S)-3-carboxy-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-3-hydroxybutanoic acid?
The canonical SMILES for (3S)-4-[6-[3-[3-[7-[(2S)-3-carboxy-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-3-hydroxybutanoic acid is O=C(O)C[C@H](O)CN1CCc2cc(-c3cccc(-c4cccc(-c5cc6c(cn5)CN(C[C@@H](O)CC(=O)O)CC6)c4Cl)c3Cl)ncc2C1.
What is the InChIKey of (3S)-4-[6-[3-[3-[7-[(2S)-3-carboxy-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-3-hydroxybutanoic acid?
The InChIKey is ABYUOTZGERABKQ-UIOOFZCWSA-N. The full InChI is InChI=1S/C36H36Cl2N4O6/c37-35-27(3-1-5-29(35)31-11-21-7-9-41(17-23(21)15-39-31)19-25(43)13-33(45)46)28-4-2-6-30(36(28)38)32-12-22-8-10-42(18-24(22)16-40-32)20-26(44)14-34(47)48/h1-6,11-12,15-16,25-26,43-44H,7-10,13-14,17-20H2,(H,45,46)(H,47,48)/t25-,26-/m0/s1.
What are the key properties of (3S)-4-[6-[3-[3-[7-[(2S)-3-carboxy-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-3-hydroxybutanoic acid?
(3S)-4-[6-[3-[3-[7-[(2S)-3-carboxy-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-3-hydroxybutanoic acid has a molecular weight of 691.61 g/mol, XLogP of 5.17, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[6-[3-[3-[7-[(2S)-3-carboxy-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-3-hydroxybutanoic acid is sourced from PubChem (CID 166561687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).