1'-(3-chloroanilino)-5-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentan-2-yloxy]-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

C49H61ClFN3O4 — CID 177250322

About 1'-(3-chloroanilino)-5-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentan-2-yloxy]-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-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentan-2-yloxy]-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 177250322) has the molecular formula C49H61ClFN3O4 and a molecular weight of 810.49 g/mol. Its IUPAC name is 1'-(3-chloroanilino)-5-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentan-2-yloxy]-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-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentan-2-yloxy]-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: 177250322
• Molecular Formula: C49H61ClFN3O4
• Molecular Weight: 810.49 g/mol
• Exact Mass: 809.43
• IUPAC Name: 1'-(3-chloroanilino)-5-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentan-2-yloxy]-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: CC(CCCN(C)CCc1ccccc1F)Oc1ccc2c(c1)C1(CCC(Nc3cccc(Cl)c3)(C(=O)O)CC1)C(C[C@@H](C)COc1ccnc3c1[C@H](C)CCC3)C2
• InChI: InChI=1S/C49H61ClFN3O4/c1-33(32-57-45-19-25-52-44-16-7-10-34(2)46(44)45)28-38-29-37-17-18-41(58-35(3)11-9-26-54(4)27-20-36-12-5-6-15-43(36)51)31-42(37)48(38)21-23-49(24-22-48,47(55)56)53-40-14-8-13-39(50)30-40/h5-6,8,12-15,17-19,25,30-31,33-35,38,53H,7,9-11,16,20-24,26-29,32H2,1-4H3,(H,55,56)/t33-,34-,35?,38?,48?,49?/m1/s1
• InChIKey: PDAGHTKSCSZBNX-PRWLMMGBSA-N
• XLogP: 11.06
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.49
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1'-(3-chloroanilino)-5-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentan-2-yloxy]-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-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentan-2-yloxy]-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 177250322) is 1'-(3-chloroanilino)-5-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentan-2-yloxy]-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-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentan-2-yloxy]-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-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentan-2-yloxy]-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 CC(CCCN(C)CCc1ccccc1F)Oc1ccc2c(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-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentan-2-yloxy]-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 PDAGHTKSCSZBNX-PRWLMMGBSA-N. The full InChI is InChI=1S/C49H61ClFN3O4/c1-33(32-57-45-19-25-52-44-16-7-10-34(2)46(44)45)28-38-29-37-17-18-41(58-35(3)11-9-26-54(4)27-20-36-12-5-6-15-43(36)51)31-42(37)48(38)21-23-49(24-22-48,47(55)56)53-40-14-8-13-39(50)30-40/h5-6,8,12-15,17-19,25,30-31,33-35,38,53H,7,9-11,16,20-24,26-29,32H2,1-4H3,(H,55,56)/t33-,34-,35?,38?,48?,49?/m1/s1.

What are the key properties of 1'-(3-chloroanilino)-5-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentan-2-yloxy]-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-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentan-2-yloxy]-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 810.49 g/mol, XLogP of 11.06, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(3-chloroanilino)-5-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentan-2-yloxy]-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 177250322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).