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

C36H42ClFN2O3 — CID 164583706

IUPAC(2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5R,8R)-5-ethyl-8-fluoro-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
SMILESCC[C@@H]1CC[C@@H](F)c2nccc(OC[C@H](C)C[C@H]3Cc4ccccc4C34CCC(Nc3cccc(Cl)c3)(C(=O)O)CC4)c21
InChIInChI=1S/C36H42ClFN2O3/c1-3-24-11-12-30(38)33-32(24)31(13-18-39-33)43-22-23(2)19-26-20-25-7-4-5-10-29(25)35(26)14-16-36(17-15-35,34(41)42)40-28-9-6-8-27(37)21-28/h4-10,13,18,21,23-24,26,30,40H,3,11-12,14-17,19-20,22H2,1-2H3,(H,41,42)/t23-,24-,26+,30-,35?,36?/m1/s1
InChIKeyAIICMWGCHBSPIP-YNFAITLSSA-N
MW605.19 g/mol
LogP9.06
Rot. Bonds9

About (2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5R,8R)-5-ethyl-8-fluoro-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-[[(5R,8R)-5-ethyl-8-fluoro-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 164583706) has the molecular formula C36H42ClFN2O3 and a molecular weight of 605.19 g/mol. Its IUPAC name is (2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5R,8R)-5-ethyl-8-fluoro-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-[[(5R,8R)-5-ethyl-8-fluoro-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
PubChem CID164583706
Molecular FormulaC36H42ClFN2O3
Molecular Weight605.19 g/mol
Exact Mass604.29
IUPAC Name(2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5R,8R)-5-ethyl-8-fluoro-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
SMILESCC[C@@H]1CC[C@@H](F)c2nccc(OC[C@H](C)C[C@H]3Cc4ccccc4C34CCC(Nc3cccc(Cl)c3)(C(=O)O)CC4)c21
InChIInChI=1S/C36H42ClFN2O3/c1-3-24-11-12-30(38)33-32(24)31(13-18-39-33)43-22-23(2)19-26-20-25-7-4-5-10-29(25)35(26)14-16-36(17-15-35,34(41)42)40-28-9-6-8-27(37)21-28/h4-10,13,18,21,23-24,26,30,40H,3,11-12,14-17,19-20,22H2,1-2H3,(H,41,42)/t23-,24-,26+,30-,35?,36?/m1/s1
InChIKeyAIICMWGCHBSPIP-YNFAITLSSA-N
XLogP9.06
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.19
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5R,8S)-5-ethyl-8-fluoro-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918492
(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)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]-5-[(1R)-1-hydroxyethyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 175770067
(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
(6S)-1'-(3-chloroanilino)-6-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylic acid
CID 164583651
(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,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
(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)-3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-5-yloxy)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164583596

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5R,8R)-5-ethyl-8-fluoro-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-[[(5R,8R)-5-ethyl-8-fluoro-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 164583706) is (2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5R,8R)-5-ethyl-8-fluoro-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-[[(5R,8R)-5-ethyl-8-fluoro-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-[[(5R,8R)-5-ethyl-8-fluoro-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is CC[C@@H]1CC[C@@H](F)c2nccc(OC[C@H](C)C[C@H]3Cc4ccccc4C34CCC(Nc3cccc(Cl)c3)(C(=O)O)CC4)c21.
What is the InChIKey of (2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5R,8R)-5-ethyl-8-fluoro-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
The InChIKey is AIICMWGCHBSPIP-YNFAITLSSA-N. The full InChI is InChI=1S/C36H42ClFN2O3/c1-3-24-11-12-30(38)33-32(24)31(13-18-39-33)43-22-23(2)19-26-20-25-7-4-5-10-29(25)35(26)14-16-36(17-15-35,34(41)42)40-28-9-6-8-27(37)21-28/h4-10,13,18,21,23-24,26,30,40H,3,11-12,14-17,19-20,22H2,1-2H3,(H,41,42)/t23-,24-,26+,30-,35?,36?/m1/s1.
What are the key properties of (2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5R,8R)-5-ethyl-8-fluoro-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-[[(5R,8R)-5-ethyl-8-fluoro-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 605.19 g/mol, XLogP of 9.06, 9 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-[[(5R,8R)-5-ethyl-8-fluoro-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 164583706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).