5-[4-[[3-(5-carbamoyl-2-chlorophenyl)phenyl]methylamino]-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

C53H58Cl2N4O6 — CID 177250327

About 5-[4-[[3-(5-carbamoyl-2-chlorophenyl)phenyl]methylamino]-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-[[3-(5-carbamoyl-2-chlorophenyl)phenyl]methylamino]-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 177250327) has the molecular formula C53H58Cl2N4O6 and a molecular weight of 917.97 g/mol. Its IUPAC name is 5-[4-[[3-(5-carbamoyl-2-chlorophenyl)phenyl]methylamino]-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-[[3-(5-carbamoyl-2-chlorophenyl)phenyl]methylamino]-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: 177250327
• Molecular Formula: C53H58Cl2N4O6
• Molecular Weight: 917.97 g/mol
• Exact Mass: 916.37
• IUPAC Name: 5-[4-[[3-(5-carbamoyl-2-chlorophenyl)phenyl]methylamino]-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)NCc3cccc(-c4cc(C(N)=O)ccc4Cl)c3)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
• InChI: InChI=1S/C53H58Cl2N4O6/c1-33(32-65-47-18-23-57-46-12-3-7-34(2)49(46)47)25-39-27-37-14-16-42(30-44(37)52(39)19-21-53(22-20-52,51(62)63)59-41-11-5-10-40(54)29-41)64-24-6-13-48(60)58-31-35-8-4-9-36(26-35)43-28-38(50(56)61)15-17-45(43)55/h4-5,8-11,14-18,23,26,28-30,33-34,39,59H,3,6-7,12-13,19-22,24-25,27,31-32H2,1-2H3,(H2,56,61)(H,58,60)(H,62,63)/t33-,34-,39?,52?,53?/m1/s1
• InChIKey: SOTZIQITCWRAFB-RWYIOMRHSA-N
• XLogP: 11.09
• TPSA: 152.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.97
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-(5-carbamoyl-2-chlorophenyl)phenyl]methylamino]-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-[[3-(5-carbamoyl-2-chlorophenyl)phenyl]methylamino]-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 177250327) is 5-[4-[[3-(5-carbamoyl-2-chlorophenyl)phenyl]methylamino]-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-[[3-(5-carbamoyl-2-chlorophenyl)phenyl]methylamino]-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-[[3-(5-carbamoyl-2-chlorophenyl)phenyl]methylamino]-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)NCc3cccc(-c4cc(C(N)=O)ccc4Cl)c3)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.

What is the InChIKey of 5-[4-[[3-(5-carbamoyl-2-chlorophenyl)phenyl]methylamino]-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 SOTZIQITCWRAFB-RWYIOMRHSA-N. The full InChI is InChI=1S/C53H58Cl2N4O6/c1-33(32-65-47-18-23-57-46-12-3-7-34(2)49(46)47)25-39-27-37-14-16-42(30-44(37)52(39)19-21-53(22-20-52,51(62)63)59-41-11-5-10-40(54)29-41)64-24-6-13-48(60)58-31-35-8-4-9-36(26-35)43-28-38(50(56)61)15-17-45(43)55/h4-5,8-11,14-18,23,26,28-30,33-34,39,59H,3,6-7,12-13,19-22,24-25,27,31-32H2,1-2H3,(H2,56,61)(H,58,60)(H,62,63)/t33-,34-,39?,52?,53?/m1/s1.

What are the key properties of 5-[4-[[3-(5-carbamoyl-2-chlorophenyl)phenyl]methylamino]-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-[[3-(5-carbamoyl-2-chlorophenyl)phenyl]methylamino]-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 917.97 g/mol, XLogP of 11.09, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[3-(5-carbamoyl-2-chlorophenyl)phenyl]methylamino]-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 177250327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).