1'-(3-chloroanilino)-5-[2-[methyl-(2-methylpyrazole-3-carbonyl)amino]ethoxy]-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

C43H52ClN5O5 — CID 177250219

About 1'-(3-chloroanilino)-5-[2-[methyl-(2-methylpyrazole-3-carbonyl)amino]ethoxy]-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

1'-(3-chloroanilino)-5-[2-[methyl-(2-methylpyrazole-3-carbonyl)amino]ethoxy]-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 177250219) has the molecular formula C43H52ClN5O5 and a molecular weight of 754.37 g/mol. Its IUPAC name is 1'-(3-chloroanilino)-5-[2-[methyl-(2-methylpyrazole-3-carbonyl)amino]ethoxy]-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: 1'-(3-chloroanilino)-5-[2-[methyl-(2-methylpyrazole-3-carbonyl)amino]ethoxy]-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: 177250219
• Molecular Formula: C43H52ClN5O5
• Molecular Weight: 754.37 g/mol
• Exact Mass: 753.37
• IUPAC Name: 1'-(3-chloroanilino)-5-[2-[methyl-(2-methylpyrazole-3-carbonyl)amino]ethoxy]-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(OCCN(C)C(=O)c3ccnn3C)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
• InChI: InChI=1S/C43H52ClN5O5/c1-28(27-54-38-14-19-45-36-10-5-7-29(2)39(36)38)23-31-24-30-11-12-34(53-22-21-48(3)40(50)37-13-20-46-49(37)4)26-35(30)42(31)15-17-43(18-16-42,41(51)52)47-33-9-6-8-32(44)25-33/h6,8-9,11-14,19-20,25-26,28-29,31,47H,5,7,10,15-18,21-24,27H2,1-4H3,(H,51,52)/t28-,29-,31?,42?,43?/m1/s1
• InChIKey: JMVCRUFPRPOHQS-KVPVDCBESA-N
• XLogP: 8.08
• TPSA: 118.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.37
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1'-(3-chloroanilino)-5-[2-[methyl-(2-methylpyrazole-3-carbonyl)amino]ethoxy]-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 1'-(3-chloroanilino)-5-[2-[methyl-(2-methylpyrazole-3-carbonyl)amino]ethoxy]-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 177250219) is 1'-(3-chloroanilino)-5-[2-[methyl-(2-methylpyrazole-3-carbonyl)amino]ethoxy]-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 1'-(3-chloroanilino)-5-[2-[methyl-(2-methylpyrazole-3-carbonyl)amino]ethoxy]-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 1'-(3-chloroanilino)-5-[2-[methyl-(2-methylpyrazole-3-carbonyl)amino]ethoxy]-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(OCCN(C)C(=O)c3ccnn3C)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.

What is the InChIKey of 1'-(3-chloroanilino)-5-[2-[methyl-(2-methylpyrazole-3-carbonyl)amino]ethoxy]-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 JMVCRUFPRPOHQS-KVPVDCBESA-N. The full InChI is InChI=1S/C43H52ClN5O5/c1-28(27-54-38-14-19-45-36-10-5-7-29(2)39(36)38)23-31-24-30-11-12-34(53-22-21-48(3)40(50)37-13-20-46-49(37)4)26-35(30)42(31)15-17-43(18-16-42,41(51)52)47-33-9-6-8-32(44)25-33/h6,8-9,11-14,19-20,25-26,28-29,31,47H,5,7,10,15-18,21-24,27H2,1-4H3,(H,51,52)/t28-,29-,31?,42?,43?/m1/s1.

What are the key properties of 1'-(3-chloroanilino)-5-[2-[methyl-(2-methylpyrazole-3-carbonyl)amino]ethoxy]-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?

1'-(3-chloroanilino)-5-[2-[methyl-(2-methylpyrazole-3-carbonyl)amino]ethoxy]-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 754.37 g/mol, XLogP of 8.08, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(3-chloroanilino)-5-[2-[methyl-(2-methylpyrazole-3-carbonyl)amino]ethoxy]-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 177250219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).