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

C36H43ClN2O6S — CID 170714782

About (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-(sulfomethyl)spiro[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-(sulfomethyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 170714782) has the molecular formula C36H43ClN2O6S and a molecular weight of 667.27 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-(sulfomethyl)spiro[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-(sulfomethyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 170714782
• Molecular Formula: C36H43ClN2O6S
• Molecular Weight: 667.27 g/mol
• Exact Mass: 666.25
• IUPAC Name: (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-(sulfomethyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• SMILES: C[C@@H](COc1ccnc2c1[C@H](C)CCC2)C[C@H]1Cc2ccc(CS(=O)(=O)O)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
• InChI: InChI=1S/C36H43ClN2O6S/c1-23(21-45-32-11-16-38-31-8-3-5-24(2)33(31)32)17-27-19-26-10-9-25(22-46(42,43)44)18-30(26)35(27)12-14-36(15-13-35,34(40)41)39-29-7-4-6-28(37)20-29/h4,6-7,9-11,16,18,20,23-24,27,39H,3,5,8,12-15,17,19,21-22H2,1-2H3,(H,40,41)(H,42,43,44)/t23-,24-,27+,35?,36?/m1/s1
• InChIKey: FCZIIRXXMVLCIH-DCGDDORKSA-N
• XLogP: 7.59
• TPSA: 125.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.27
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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-(sulfomethyl)spiro[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-(sulfomethyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 170714782) is (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-(sulfomethyl)spiro[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-(sulfomethyl)spiro[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-(sulfomethyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is C[C@@H](COc1ccnc2c1[C@H](C)CCC2)C[C@H]1Cc2ccc(CS(=O)(=O)O)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-(sulfomethyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The InChIKey is FCZIIRXXMVLCIH-DCGDDORKSA-N. The full InChI is InChI=1S/C36H43ClN2O6S/c1-23(21-45-32-11-16-38-31-8-3-5-24(2)33(31)32)17-27-19-26-10-9-25(22-46(42,43)44)18-30(26)35(27)12-14-36(15-13-35,34(40)41)39-29-7-4-6-28(37)20-29/h4,6-7,9-11,16,18,20,23-24,27,39H,3,5,8,12-15,17,19,21-22H2,1-2H3,(H,40,41)(H,42,43,44)/t23-,24-,27+,35?,36?/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-(sulfomethyl)spiro[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-(sulfomethyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 667.27 g/mol, XLogP of 7.59, 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-(sulfomethyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 170714782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).