5-[[3-[[benzyl(methyl)amino]methyl]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

C51H58ClN3O4 — CID 177250333

About 5-[[3-[[benzyl(methyl)amino]methyl]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-[[3-[[benzyl(methyl)amino]methyl]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 177250333) has the molecular formula C51H58ClN3O4 and a molecular weight of 812.49 g/mol. Its IUPAC name is 5-[[3-[[benzyl(methyl)amino]methyl]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-[[3-[[benzyl(methyl)amino]methyl]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: 177250333
• Molecular Formula: C51H58ClN3O4
• Molecular Weight: 812.49 g/mol
• Exact Mass: 811.41
• IUPAC Name: 5-[[3-[[benzyl(methyl)amino]methyl]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(OCc3cccc(CN(C)Cc4ccccc4)c3)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
• InChI: InChI=1S/C51H58ClN3O4/c1-35(33-59-47-20-25-53-46-17-7-10-36(2)48(46)47)26-41-28-40-18-19-44(58-34-39-14-8-13-38(27-39)32-55(3)31-37-11-5-4-6-12-37)30-45(40)50(41)21-23-51(24-22-50,49(56)57)54-43-16-9-15-42(52)29-43/h4-6,8-9,11-16,18-20,25,27,29-30,35-36,41,54H,7,10,17,21-24,26,28,31-34H2,1-3H3,(H,56,57)/t35-,36-,41?,50?,51?/m1/s1
• InChIKey: UZHJRSBYSBGTMW-BJQCRTKESA-N
• XLogP: 11.41
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.49
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[[benzyl(methyl)amino]methyl]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-[[3-[[benzyl(methyl)amino]methyl]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 177250333) is 5-[[3-[[benzyl(methyl)amino]methyl]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-[[3-[[benzyl(methyl)amino]methyl]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-[[3-[[benzyl(methyl)amino]methyl]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(OCc3cccc(CN(C)Cc4ccccc4)c3)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.

What is the InChIKey of 5-[[3-[[benzyl(methyl)amino]methyl]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 UZHJRSBYSBGTMW-BJQCRTKESA-N. The full InChI is InChI=1S/C51H58ClN3O4/c1-35(33-59-47-20-25-53-46-17-7-10-36(2)48(46)47)26-41-28-40-18-19-44(58-34-39-14-8-13-38(27-39)32-55(3)31-37-11-5-4-6-12-37)30-45(40)50(41)21-23-51(24-22-50,49(56)57)54-43-16-9-15-42(52)29-43/h4-6,8-9,11-16,18-20,25,27,29-30,35-36,41,54H,7,10,17,21-24,26,28,31-34H2,1-3H3,(H,56,57)/t35-,36-,41?,50?,51?/m1/s1.

What are the key properties of 5-[[3-[[benzyl(methyl)amino]methyl]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-[[3-[[benzyl(methyl)amino]methyl]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 812.49 g/mol, XLogP of 11.41, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[[benzyl(methyl)amino]methyl]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 177250333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).