(2S)-1'-(3-chloroanilino)-5-[1-hydroxy-2-[methyl(4-phenylbutyl)amino]ethyl]-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

C48H60ClN3O4 — CID 170714623

About (2S)-1'-(3-chloroanilino)-5-[1-hydroxy-2-[methyl(4-phenylbutyl)amino]ethyl]-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

(2S)-1'-(3-chloroanilino)-5-[1-hydroxy-2-[methyl(4-phenylbutyl)amino]ethyl]-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 (PubChem CID 170714623) has the molecular formula C48H60ClN3O4 and a molecular weight of 778.48 g/mol. Its IUPAC name is (2S)-1'-(3-chloroanilino)-5-[1-hydroxy-2-[methyl(4-phenylbutyl)amino]ethyl]-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.

Molecular Properties

• Compound Name: (2S)-1'-(3-chloroanilino)-5-[1-hydroxy-2-[methyl(4-phenylbutyl)amino]ethyl]-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
• PubChem CID: 170714623
• Molecular Formula: C48H60ClN3O4
• Molecular Weight: 778.48 g/mol
• Exact Mass: 777.43
• IUPAC Name: (2S)-1'-(3-chloroanilino)-5-[1-hydroxy-2-[methyl(4-phenylbutyl)amino]ethyl]-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
• SMILES: C[C@@H](COc1ccnc2c1[C@H](C)CCC2)C[C@H]1Cc2ccc(C(O)CN(C)CCCCc3ccccc3)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
• InChI: InChI=1S/C48H60ClN3O4/c1-33(32-56-44-20-25-50-42-17-9-11-34(2)45(42)44)27-38-28-36-18-19-37(43(53)31-52(3)26-8-7-14-35-12-5-4-6-13-35)29-41(36)47(38)21-23-48(24-22-47,46(54)55)51-40-16-10-15-39(49)30-40/h4-6,10,12-13,15-16,18-20,25,29-30,33-34,38,43,51,53H,7-9,11,14,17,21-24,26-28,31-32H2,1-3H3,(H,54,55)/t33-,34-,38+,43?,47?,48?/m1/s1
• InChIKey: BZMKEAJSEWUKFH-AQBXBMHLSA-N
• XLogP: 10.19
• TPSA: 94.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.48
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-(3-chloroanilino)-5-[1-hydroxy-2-[methyl(4-phenylbutyl)amino]ethyl]-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?

The IUPAC name of (2S)-1'-(3-chloroanilino)-5-[1-hydroxy-2-[methyl(4-phenylbutyl)amino]ethyl]-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 170714623) is (2S)-1'-(3-chloroanilino)-5-[1-hydroxy-2-[methyl(4-phenylbutyl)amino]ethyl]-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.

What is the SMILES notation for (2S)-1'-(3-chloroanilino)-5-[1-hydroxy-2-[methyl(4-phenylbutyl)amino]ethyl]-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?

The canonical SMILES for (2S)-1'-(3-chloroanilino)-5-[1-hydroxy-2-[methyl(4-phenylbutyl)amino]ethyl]-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 is C[C@@H](COc1ccnc2c1[C@H](C)CCC2)C[C@H]1Cc2ccc(C(O)CN(C)CCCCc3ccccc3)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.

What is the InChIKey of (2S)-1'-(3-chloroanilino)-5-[1-hydroxy-2-[methyl(4-phenylbutyl)amino]ethyl]-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?

The InChIKey is BZMKEAJSEWUKFH-AQBXBMHLSA-N. The full InChI is InChI=1S/C48H60ClN3O4/c1-33(32-56-44-20-25-50-42-17-9-11-34(2)45(42)44)27-38-28-36-18-19-37(43(53)31-52(3)26-8-7-14-35-12-5-4-6-13-35)29-41(36)47(38)21-23-48(24-22-47,46(54)55)51-40-16-10-15-39(49)30-40/h4-6,10,12-13,15-16,18-20,25,29-30,33-34,38,43,51,53H,7-9,11,14,17,21-24,26-28,31-32H2,1-3H3,(H,54,55)/t33-,34-,38+,43?,47?,48?/m1/s1.

What are the key properties of (2S)-1'-(3-chloroanilino)-5-[1-hydroxy-2-[methyl(4-phenylbutyl)amino]ethyl]-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?

(2S)-1'-(3-chloroanilino)-5-[1-hydroxy-2-[methyl(4-phenylbutyl)amino]ethyl]-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 has a molecular weight of 778.48 g/mol, XLogP of 10.19, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1'-(3-chloroanilino)-5-[1-hydroxy-2-[methyl(4-phenylbutyl)amino]ethyl]-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 is sourced from PubChem (CID 170714623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).