5-[4-[[(1S)-1-[3-(6-carbamoyl-3-pyridinyl)phenyl]ethyl]amino]-4-oxobutoxy]-1'-(3-chloroanilino)-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

C53H60ClN5O6 — CID 177250111

About 5-[4-[[(1S)-1-[3-(6-carbamoyl-3-pyridinyl)phenyl]ethyl]amino]-4-oxobutoxy]-1'-(3-chloroanilino)-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

5-[4-[[(1S)-1-[3-(6-carbamoyl-3-pyridinyl)phenyl]ethyl]amino]-4-oxobutoxy]-1'-(3-chloroanilino)-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 177250111) has the molecular formula C53H60ClN5O6 and a molecular weight of 898.54 g/mol. Its IUPAC name is 5-[4-[[(1S)-1-[3-(6-carbamoyl-3-pyridinyl)phenyl]ethyl]amino]-4-oxobutoxy]-1'-(3-chloroanilino)-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: 5-[4-[[(1S)-1-[3-(6-carbamoyl-3-pyridinyl)phenyl]ethyl]amino]-4-oxobutoxy]-1'-(3-chloroanilino)-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: 177250111
• Molecular Formula: C53H60ClN5O6
• Molecular Weight: 898.54 g/mol
• Exact Mass: 897.42
• IUPAC Name: 5-[4-[[(1S)-1-[3-(6-carbamoyl-3-pyridinyl)phenyl]ethyl]amino]-4-oxobutoxy]-1'-(3-chloroanilino)-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)CC1Cc2ccc(OCCCC(=O)N[C@@H](C)c3cccc(-c4ccc(C(N)=O)nc4)c3)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
• InChI: InChI=1S/C53H60ClN5O6/c1-33(32-65-47-19-24-56-45-13-4-8-34(2)49(45)47)26-40-28-38-15-17-43(30-44(38)52(40)20-22-53(23-21-52,51(62)63)59-42-12-6-11-41(54)29-42)64-25-7-14-48(60)58-35(3)36-9-5-10-37(27-36)39-16-18-46(50(55)61)57-31-39/h5-6,9-12,15-19,24,27,29-31,33-35,40,59H,4,7-8,13-14,20-23,25-26,28,32H2,1-3H3,(H2,55,61)(H,58,60)(H,62,63)/t33-,34-,35+,40?,52?,53?/m1/s1
• InChIKey: AQLHCJHRXNYPCL-MIYJFLPZSA-N
• XLogP: 10.40
• TPSA: 165.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.54
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1S)-1-[3-(6-carbamoyl-3-pyridinyl)phenyl]ethyl]amino]-4-oxobutoxy]-1'-(3-chloroanilino)-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 5-[4-[[(1S)-1-[3-(6-carbamoyl-3-pyridinyl)phenyl]ethyl]amino]-4-oxobutoxy]-1'-(3-chloroanilino)-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 177250111) is 5-[4-[[(1S)-1-[3-(6-carbamoyl-3-pyridinyl)phenyl]ethyl]amino]-4-oxobutoxy]-1'-(3-chloroanilino)-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 5-[4-[[(1S)-1-[3-(6-carbamoyl-3-pyridinyl)phenyl]ethyl]amino]-4-oxobutoxy]-1'-(3-chloroanilino)-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 5-[4-[[(1S)-1-[3-(6-carbamoyl-3-pyridinyl)phenyl]ethyl]amino]-4-oxobutoxy]-1'-(3-chloroanilino)-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)CC1Cc2ccc(OCCCC(=O)N[C@@H](C)c3cccc(-c4ccc(C(N)=O)nc4)c3)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.

What is the InChIKey of 5-[4-[[(1S)-1-[3-(6-carbamoyl-3-pyridinyl)phenyl]ethyl]amino]-4-oxobutoxy]-1'-(3-chloroanilino)-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 AQLHCJHRXNYPCL-MIYJFLPZSA-N. The full InChI is InChI=1S/C53H60ClN5O6/c1-33(32-65-47-19-24-56-45-13-4-8-34(2)49(45)47)26-40-28-38-15-17-43(30-44(38)52(40)20-22-53(23-21-52,51(62)63)59-42-12-6-11-41(54)29-42)64-25-7-14-48(60)58-35(3)36-9-5-10-37(27-36)39-16-18-46(50(55)61)57-31-39/h5-6,9-12,15-19,24,27,29-31,33-35,40,59H,4,7-8,13-14,20-23,25-26,28,32H2,1-3H3,(H2,55,61)(H,58,60)(H,62,63)/t33-,34-,35+,40?,52?,53?/m1/s1.

What are the key properties of 5-[4-[[(1S)-1-[3-(6-carbamoyl-3-pyridinyl)phenyl]ethyl]amino]-4-oxobutoxy]-1'-(3-chloroanilino)-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?

5-[4-[[(1S)-1-[3-(6-carbamoyl-3-pyridinyl)phenyl]ethyl]amino]-4-oxobutoxy]-1'-(3-chloroanilino)-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 898.54 g/mol, XLogP of 10.40, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[(1S)-1-[3-(6-carbamoyl-3-pyridinyl)phenyl]ethyl]amino]-4-oxobutoxy]-1'-(3-chloroanilino)-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 177250111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).