(2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[[methyl(propan-2-yl)amino]methyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

C40H52ClN3O3 — CID 170714679

About (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[[methyl(propan-2-yl)amino]methyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

(2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[[methyl(propan-2-yl)amino]methyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 170714679) has the molecular formula C40H52ClN3O3 and a molecular weight of 658.33 g/mol. Its IUPAC name is (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[[methyl(propan-2-yl)amino]methyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[[methyl(propan-2-yl)amino]methyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 170714679
• Molecular Formula: C40H52ClN3O3
• Molecular Weight: 658.33 g/mol
• Exact Mass: 657.37
• IUPAC Name: (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[[methyl(propan-2-yl)amino]methyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• SMILES: CC(C)N(C)Cc1ccc2c(c1)C1(CCC(Nc3cccc(Cl)c3)(C(=O)O)CC1)[C@@H](C[C@@H](C)COc1ccnc3c1[C@H](C)CCC3)C2
• InChI: InChI=1S/C40H52ClN3O3/c1-26(2)44(5)24-29-12-13-30-22-31(20-27(3)25-47-36-14-19-42-35-11-6-8-28(4)37(35)36)39(34(30)21-29)15-17-40(18-16-39,38(45)46)43-33-10-7-9-32(41)23-33/h7,9-10,12-14,19,21,23,26-28,31,43H,6,8,11,15-18,20,22,24-25H2,1-5H3,(H,45,46)/t27-,28-,31+,39?,40?/m1/s1
• InChIKey: BCUXRQVCXFHTLN-WYKXBMTBSA-N
• XLogP: 9.04
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.33
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[[methyl(propan-2-yl)amino]methyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The IUPAC name of (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[[methyl(propan-2-yl)amino]methyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 170714679) is (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[[methyl(propan-2-yl)amino]methyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

What is the SMILES notation for (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[[methyl(propan-2-yl)amino]methyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The canonical SMILES for (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[[methyl(propan-2-yl)amino]methyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is CC(C)N(C)Cc1ccc2c(c1)C1(CCC(Nc3cccc(Cl)c3)(C(=O)O)CC1)[C@@H](C[C@@H](C)COc1ccnc3c1[C@H](C)CCC3)C2.

What is the InChIKey of (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[[methyl(propan-2-yl)amino]methyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The InChIKey is BCUXRQVCXFHTLN-WYKXBMTBSA-N. The full InChI is InChI=1S/C40H52ClN3O3/c1-26(2)44(5)24-29-12-13-30-22-31(20-27(3)25-47-36-14-19-42-35-11-6-8-28(4)37(35)36)39(34(30)21-29)15-17-40(18-16-39,38(45)46)43-33-10-7-9-32(41)23-33/h7,9-10,12-14,19,21,23,26-28,31,43H,6,8,11,15-18,20,22,24-25H2,1-5H3,(H,45,46)/t27-,28-,31+,39?,40?/m1/s1.

What are the key properties of (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[[methyl(propan-2-yl)amino]methyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

(2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[[methyl(propan-2-yl)amino]methyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 658.33 g/mol, XLogP of 9.04, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[[methyl(propan-2-yl)amino]methyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 170714679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).