(2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S,7S)-5,7-dimethyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

C36H43ClN2O3 — CID 164583699

IUPAC(2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S,7S)-5,7-dimethyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
SMILESC[C@@H]1Cc2nccc(OC[C@H](C)C[C@H]3Cc4ccccc4C34CCC(Nc3cccc(Cl)c3)(C(=O)O)CC4)c2[C@@H](C)C1
InChIInChI=1S/C36H43ClN2O3/c1-23-17-25(3)33-31(19-23)38-16-11-32(33)42-22-24(2)18-27-20-26-7-4-5-10-30(26)35(27)12-14-36(15-13-35,34(40)41)39-29-9-6-8-28(37)21-29/h4-11,16,21,23-25,27,39H,12-15,17-20,22H2,1-3H3,(H,40,41)/t23-,24+,25-,27-,35?,36?/m0/s1
InChIKeyXWVMTTJQLTWMCY-JMBAHLKZSA-N
MW587.20 g/mol
LogP8.45
Rot. Bonds8

About (2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S,7S)-5,7-dimethyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

(2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S,7S)-5,7-dimethyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 164583699) has the molecular formula C36H43ClN2O3 and a molecular weight of 587.20 g/mol. Its IUPAC name is (2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S,7S)-5,7-dimethyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

Compound Name(2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S,7S)-5,7-dimethyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
PubChem CID164583699
Molecular FormulaC36H43ClN2O3
Molecular Weight587.20 g/mol
Exact Mass586.30
IUPAC Name(2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S,7S)-5,7-dimethyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
SMILESC[C@@H]1Cc2nccc(OC[C@H](C)C[C@H]3Cc4ccccc4C34CCC(Nc3cccc(Cl)c3)(C(=O)O)CC4)c2[C@@H](C)C1
InChIInChI=1S/C36H43ClN2O3/c1-23-17-25(3)33-31(19-23)38-16-11-32(33)42-22-24(2)18-27-20-26-7-4-5-10-30(26)35(27)12-14-36(15-13-35,34(40)41)39-29-9-6-8-28(37)21-29/h4-11,16,21,23-25,27,39H,12-15,17-20,22H2,1-3H3,(H,40,41)/t23-,24+,25-,27-,35?,36?/m0/s1
InChIKeyXWVMTTJQLTWMCY-JMBAHLKZSA-N
XLogP8.45
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.20
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S,7S)-5,7-dimethyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic 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

(2R)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5S)-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918454
(2S)-2-[(2R)-3-[[(5aS,8aS)-5,5a,6,7,8,8a-hexahydropentaleno[2,1-b]pyridin-1-yl]oxy]-2-methylpropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164583095
(2S)-2-[(2R)-3-[[(5aR,8aS)-5,5a,6,7,8,8a-hexahydropentaleno[2,1-b]pyridin-1-yl]oxy]-2-methylpropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918459
(2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164582456
(2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S)-5-ethyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164582739
(2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-thieno[2,3-b]pyridin-4-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164583211
1'-(3-chloroanilino)-2-[(2R)-3-[[3-(2,2-dimethylcyclopropyl)-4-pyridinyl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 169274600
(2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-(2-methylpropoxy)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918531
(2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5R)-2,5-dimethyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918476
5-acetyl-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 169274571
(2R)-1'-(3-chloroanilino)-6-fluoro-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918523
1'-(3-chloroanilino)-5,6-dimethyl-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 169274816

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S,7S)-5,7-dimethyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
The IUPAC name of (2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S,7S)-5,7-dimethyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 164583699) is (2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S,7S)-5,7-dimethyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.
What is the SMILES notation for (2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S,7S)-5,7-dimethyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
The canonical SMILES for (2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S,7S)-5,7-dimethyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is C[C@@H]1Cc2nccc(OC[C@H](C)C[C@H]3Cc4ccccc4C34CCC(Nc3cccc(Cl)c3)(C(=O)O)CC4)c2[C@@H](C)C1.
What is the InChIKey of (2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S,7S)-5,7-dimethyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
The InChIKey is XWVMTTJQLTWMCY-JMBAHLKZSA-N. The full InChI is InChI=1S/C36H43ClN2O3/c1-23-17-25(3)33-31(19-23)38-16-11-32(33)42-22-24(2)18-27-20-26-7-4-5-10-30(26)35(27)12-14-36(15-13-35,34(40)41)39-29-9-6-8-28(37)21-29/h4-11,16,21,23-25,27,39H,12-15,17-20,22H2,1-3H3,(H,40,41)/t23-,24+,25-,27-,35?,36?/m0/s1.
What are the key properties of (2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S,7S)-5,7-dimethyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
(2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S,7S)-5,7-dimethyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 587.20 g/mol, XLogP of 8.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S,7S)-5,7-dimethyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 164583699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).