(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

C36H43ClN2O3 — CID 164582739

About (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

(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 (PubChem CID 164582739) 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)-5-ethyl-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)-5-ethyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 164582739
• Molecular Formula: C36H43ClN2O3
• Molecular Weight: 587.20 g/mol
• Exact Mass: 586.30
• IUPAC Name: (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
• SMILES: CC[C@H]1CCCc2nccc(OC[C@H](C)C[C@H]3Cc4ccccc4C34CCC(Nc3cccc(Cl)c3)(C(=O)O)CC4)c21
• InChI: InChI=1S/C36H43ClN2O3/c1-3-25-9-6-13-31-33(25)32(14-19-38-31)42-23-24(2)20-27-21-26-8-4-5-12-30(26)35(27)15-17-36(18-16-35,34(40)41)39-29-11-7-10-28(37)22-29/h4-5,7-8,10-12,14,19,22,24-25,27,39H,3,6,9,13,15-18,20-21,23H2,1-2H3,(H,40,41)/t24-,25+,27+,35?,36?/m1/s1
• InChIKey: PYCFWSDBONAWLU-MNLMXMTKSA-N
• XLogP: 8.59
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.20
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC[C@H]1CCCc2nccc(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-[[(5S)-5-ethyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The InChIKey is PYCFWSDBONAWLU-MNLMXMTKSA-N. The full InChI is InChI=1S/C36H43ClN2O3/c1-3-25-9-6-13-31-33(25)32(14-19-38-31)42-23-24(2)20-27-21-26-8-4-5-12-30(26)35(27)15-17-36(18-16-35,34(40)41)39-29-11-7-10-28(37)22-29/h4-5,7-8,10-12,14,19,22,24-25,27,39H,3,6,9,13,15-18,20-21,23H2,1-2H3,(H,40,41)/t24-,25+,27+,35?,36?/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 587.20 g/mol, XLogP of 8.59, 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-[[(5S)-5-ethyl-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 164582739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).