5-[[2-carboxy-5-[(2-phenylacetyl)amino]phenyl]methoxy]-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

C51H54ClN3O7 — CID 177250388

About 5-[[2-carboxy-5-[(2-phenylacetyl)amino]phenyl]methoxy]-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-[[2-carboxy-5-[(2-phenylacetyl)amino]phenyl]methoxy]-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 177250388) has the molecular formula C51H54ClN3O7 and a molecular weight of 856.46 g/mol. Its IUPAC name is 5-[[2-carboxy-5-[(2-phenylacetyl)amino]phenyl]methoxy]-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-[[2-carboxy-5-[(2-phenylacetyl)amino]phenyl]methoxy]-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: 177250388
• Molecular Formula: C51H54ClN3O7
• Molecular Weight: 856.46 g/mol
• Exact Mass: 855.37
• IUPAC Name: 5-[[2-carboxy-5-[(2-phenylacetyl)amino]phenyl]methoxy]-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(OCc3cc(NC(=O)Cc4ccccc4)ccc3C(=O)O)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
• InChI: InChI=1S/C51H54ClN3O7/c1-32(30-62-45-18-23-53-44-13-6-8-33(2)47(44)45)24-37-26-35-14-16-41(29-43(35)50(37)19-21-51(22-20-50,49(59)60)55-40-12-7-11-38(52)28-40)61-31-36-27-39(15-17-42(36)48(57)58)54-46(56)25-34-9-4-3-5-10-34/h3-5,7,9-12,14-18,23,27-29,32-33,37,55H,6,8,13,19-22,24-26,30-31H2,1-2H3,(H,54,56)(H,57,58)(H,59,60)/t32-,33-,37?,50?,51?/m1/s1
• InChIKey: LZSRTYNGDLBKGR-PEKKXGNISA-N
• XLogP: 10.66
• TPSA: 147.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.46
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[2-carboxy-5-[(2-phenylacetyl)amino]phenyl]methoxy]-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-[[2-carboxy-5-[(2-phenylacetyl)amino]phenyl]methoxy]-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 177250388) is 5-[[2-carboxy-5-[(2-phenylacetyl)amino]phenyl]methoxy]-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-[[2-carboxy-5-[(2-phenylacetyl)amino]phenyl]methoxy]-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-[[2-carboxy-5-[(2-phenylacetyl)amino]phenyl]methoxy]-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(OCc3cc(NC(=O)Cc4ccccc4)ccc3C(=O)O)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.

What is the InChIKey of 5-[[2-carboxy-5-[(2-phenylacetyl)amino]phenyl]methoxy]-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 LZSRTYNGDLBKGR-PEKKXGNISA-N. The full InChI is InChI=1S/C51H54ClN3O7/c1-32(30-62-45-18-23-53-44-13-6-8-33(2)47(44)45)24-37-26-35-14-16-41(29-43(35)50(37)19-21-51(22-20-50,49(59)60)55-40-12-7-11-38(52)28-40)61-31-36-27-39(15-17-42(36)48(57)58)54-46(56)25-34-9-4-3-5-10-34/h3-5,7,9-12,14-18,23,27-29,32-33,37,55H,6,8,13,19-22,24-26,30-31H2,1-2H3,(H,54,56)(H,57,58)(H,59,60)/t32-,33-,37?,50?,51?/m1/s1.

What are the key properties of 5-[[2-carboxy-5-[(2-phenylacetyl)amino]phenyl]methoxy]-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-[[2-carboxy-5-[(2-phenylacetyl)amino]phenyl]methoxy]-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 856.46 g/mol, XLogP of 10.66, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-carboxy-5-[(2-phenylacetyl)amino]phenyl]methoxy]-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 177250388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).