1'-(3-chloroanilino)-5-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-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

C40H49ClN2O4 — CID 169274862

About 1'-(3-chloroanilino)-5-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-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-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-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 169274862) has the molecular formula C40H49ClN2O4 and a molecular weight of 657.30 g/mol. Its IUPAC name is 1'-(3-chloroanilino)-5-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-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-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-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: 169274862
• Molecular Formula: C40H49ClN2O4
• Molecular Weight: 657.30 g/mol
• Exact Mass: 656.34
• IUPAC Name: 1'-(3-chloroanilino)-5-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-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: COC[C@@H]1C[C@H]1c1ccc2c(c1)C1(CCC(Nc3cccc(Cl)c3)(C(=O)O)CC1)C(C[C@@H](C)COc1ccnc3c1[C@H](C)CCC3)C2
• InChI: InChI=1S/C40H49ClN2O4/c1-25(23-47-36-12-17-42-35-9-4-6-26(2)37(35)36)18-30-19-28-11-10-27(33-20-29(33)24-46-3)21-34(28)39(30)13-15-40(16-14-39,38(44)45)43-32-8-5-7-31(41)22-32/h5,7-8,10-12,17,21-22,25-26,29-30,33,43H,4,6,9,13-16,18-20,23-24H2,1-3H3,(H,44,45)/t25-,26-,29+,30?,33+,39?,40?/m1/s1
• InChIKey: YAHZLKQVJVESEW-ODKWTQOZSA-N
• XLogP: 8.95
• TPSA: 80.68 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	657.30
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1'-(3-chloroanilino)-5-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-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-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-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 169274862) is 1'-(3-chloroanilino)-5-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-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-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-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-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-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 COC[C@@H]1C[C@H]1c1ccc2c(c1)C1(CCC(Nc3cccc(Cl)c3)(C(=O)O)CC1)C(C[C@@H](C)COc1ccnc3c1[C@H](C)CCC3)C2.

What is the InChIKey of 1'-(3-chloroanilino)-5-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-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 YAHZLKQVJVESEW-ODKWTQOZSA-N. The full InChI is InChI=1S/C40H49ClN2O4/c1-25(23-47-36-12-17-42-35-9-4-6-26(2)37(35)36)18-30-19-28-11-10-27(33-20-29(33)24-46-3)21-34(28)39(30)13-15-40(16-14-39,38(44)45)43-32-8-5-7-31(41)22-32/h5,7-8,10-12,17,21-22,25-26,29-30,33,43H,4,6,9,13-16,18-20,23-24H2,1-3H3,(H,44,45)/t25-,26-,29+,30?,33+,39?,40?/m1/s1.

What are the key properties of 1'-(3-chloroanilino)-5-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-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-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-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 657.30 g/mol, XLogP of 8.95, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(3-chloroanilino)-5-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-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 169274862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).