(2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[(3R)-pyrrolidin-3-yl]oxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

C39H48ClN3O4 — CID 170714285

About (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[(3R)-pyrrolidin-3-yl]oxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

(2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[(3R)-pyrrolidin-3-yl]oxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 170714285) has the molecular formula C39H48ClN3O4 and a molecular weight of 658.28 g/mol. Its IUPAC name is (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[(3R)-pyrrolidin-3-yl]oxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[(3R)-pyrrolidin-3-yl]oxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 170714285
• Molecular Formula: C39H48ClN3O4
• Molecular Weight: 658.28 g/mol
• Exact Mass: 657.33
• IUPAC Name: (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[(3R)-pyrrolidin-3-yl]oxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• SMILES: C[C@@H](COc1ccnc2c1[C@H](C)CCC2)C[C@H]1Cc2ccc(O[C@@H]3CCNC3)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
• InChI: InChI=1S/C39H48ClN3O4/c1-25(24-46-35-12-18-42-34-8-3-5-26(2)36(34)35)19-28-20-27-9-10-31(47-32-11-17-41-23-32)22-33(27)38(28)13-15-39(16-14-38,37(44)45)43-30-7-4-6-29(40)21-30/h4,6-7,9-10,12,18,21-22,25-26,28,32,41,43H,3,5,8,11,13-17,19-20,23-24H2,1-2H3,(H,44,45)/t25-,26-,28+,32-,38?,39?/m1/s1
• InChIKey: ARRXKFXEMCESSL-CQBHXEMPSA-N
• XLogP: 7.94
• TPSA: 92.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.28
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[(3R)-pyrrolidin-3-yl]oxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The IUPAC name of (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[(3R)-pyrrolidin-3-yl]oxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 170714285) is (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[(3R)-pyrrolidin-3-yl]oxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

What is the SMILES notation for (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[(3R)-pyrrolidin-3-yl]oxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The canonical SMILES for (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[(3R)-pyrrolidin-3-yl]oxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is C[C@@H](COc1ccnc2c1[C@H](C)CCC2)C[C@H]1Cc2ccc(O[C@@H]3CCNC3)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.

What is the InChIKey of (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[(3R)-pyrrolidin-3-yl]oxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The InChIKey is ARRXKFXEMCESSL-CQBHXEMPSA-N. The full InChI is InChI=1S/C39H48ClN3O4/c1-25(24-46-35-12-18-42-34-8-3-5-26(2)36(34)35)19-28-20-27-9-10-31(47-32-11-17-41-23-32)22-33(27)38(28)13-15-39(16-14-38,37(44)45)43-30-7-4-6-29(40)21-30/h4,6-7,9-10,12,18,21-22,25-26,28,32,41,43H,3,5,8,11,13-17,19-20,23-24H2,1-2H3,(H,44,45)/t25-,26-,28+,32-,38?,39?/m1/s1.

What are the key properties of (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[(3R)-pyrrolidin-3-yl]oxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

(2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[(3R)-pyrrolidin-3-yl]oxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 658.28 g/mol, XLogP of 7.94, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[(3R)-pyrrolidin-3-yl]oxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 170714285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).