5-[[2-carboxy-5-(2-phenylethylamino)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

C51H56ClN3O6 — CID 177250060

About 5-[[2-carboxy-5-(2-phenylethylamino)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-phenylethylamino)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 177250060) has the molecular formula C51H56ClN3O6 and a molecular weight of 842.48 g/mol. Its IUPAC name is 5-[[2-carboxy-5-(2-phenylethylamino)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-phenylethylamino)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: 177250060
• Molecular Formula: C51H56ClN3O6
• Molecular Weight: 842.48 g/mol
• Exact Mass: 841.39
• IUPAC Name: 5-[[2-carboxy-5-(2-phenylethylamino)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(NCCc4ccccc4)ccc3C(=O)O)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
• InChI: InChI=1S/C51H56ClN3O6/c1-33(31-61-46-19-25-54-45-13-6-8-34(2)47(45)46)26-38-27-36-14-16-42(60-32-37-28-40(15-17-43(37)48(56)57)53-24-18-35-9-4-3-5-10-35)30-44(36)50(38)20-22-51(23-21-50,49(58)59)55-41-12-7-11-39(52)29-41/h3-5,7,9-12,14-17,19,25,28-30,33-34,38,53,55H,6,8,13,18,20-24,26-27,31-32H2,1-2H3,(H,56,57)(H,58,59)/t33-,34-,38?,50?,51?/m1/s1
• InChIKey: OCIXEKIQAOCCNX-UMSUVAKPSA-N
• XLogP: 11.13
• TPSA: 130.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.48
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[2-carboxy-5-(2-phenylethylamino)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-phenylethylamino)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 177250060) is 5-[[2-carboxy-5-(2-phenylethylamino)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-phenylethylamino)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-phenylethylamino)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(NCCc4ccccc4)ccc3C(=O)O)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.

What is the InChIKey of 5-[[2-carboxy-5-(2-phenylethylamino)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 OCIXEKIQAOCCNX-UMSUVAKPSA-N. The full InChI is InChI=1S/C51H56ClN3O6/c1-33(31-61-46-19-25-54-45-13-6-8-34(2)47(45)46)26-38-27-36-14-16-42(60-32-37-28-40(15-17-43(37)48(56)57)53-24-18-35-9-4-3-5-10-35)30-44(36)50(38)20-22-51(23-21-50,49(58)59)55-41-12-7-11-39(52)29-41/h3-5,7,9-12,14-17,19,25,28-30,33-34,38,53,55H,6,8,13,18,20-24,26-27,31-32H2,1-2H3,(H,56,57)(H,58,59)/t33-,34-,38?,50?,51?/m1/s1.

What are the key properties of 5-[[2-carboxy-5-(2-phenylethylamino)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-phenylethylamino)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 842.48 g/mol, XLogP of 11.13, 16 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-phenylethylamino)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 177250060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).