(6S)-1'-(3-chloroanilino)-6-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylic acid

C36H40ClFN2O5 — CID 164583651

About (6S)-1'-(3-chloroanilino)-6-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylic acid

(6S)-1'-(3-chloroanilino)-6-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 164583651) has the molecular formula C36H40ClFN2O5 and a molecular weight of 635.18 g/mol. Its IUPAC name is (6S)-1'-(3-chloroanilino)-6-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-1'-(3-chloroanilino)-6-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 164583651
• Molecular Formula: C36H40ClFN2O5
• Molecular Weight: 635.18 g/mol
• Exact Mass: 634.26
• IUPAC Name: (6S)-1'-(3-chloroanilino)-6-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylic acid
• SMILES: C[C@@H](COc1ccnc2c1[C@H](C)CC[C@H]2F)C[C@H]1Cc2cc3c(cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2)OCO3
• InChI: InChI=1S/C36H40ClFN2O5/c1-21(19-43-29-8-13-39-33-28(38)7-6-22(2)32(29)33)14-24-15-23-16-30-31(45-20-44-30)18-27(23)35(24)9-11-36(12-10-35,34(41)42)40-26-5-3-4-25(37)17-26/h3-5,8,13,16-18,21-22,24,28,40H,6-7,9-12,14-15,19-20H2,1-2H3,(H,41,42)/t21-,22-,24+,28-,35?,36?/m1/s1
• InChIKey: NZPBIFLSJGRJDL-MLYCFMJHSA-N
• XLogP: 8.40
• TPSA: 89.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.18
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S)-1'-(3-chloroanilino)-6-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylic acid?

The IUPAC name of (6S)-1'-(3-chloroanilino)-6-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylic acid (CID 164583651) is (6S)-1'-(3-chloroanilino)-6-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylic acid.

What is the SMILES notation for (6S)-1'-(3-chloroanilino)-6-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylic acid?

The canonical SMILES for (6S)-1'-(3-chloroanilino)-6-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylic acid is C[C@@H](COc1ccnc2c1[C@H](C)CC[C@H]2F)C[C@H]1Cc2cc3c(cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2)OCO3.

What is the InChIKey of (6S)-1'-(3-chloroanilino)-6-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylic acid?

The InChIKey is NZPBIFLSJGRJDL-MLYCFMJHSA-N. The full InChI is InChI=1S/C36H40ClFN2O5/c1-21(19-43-29-8-13-39-33-28(38)7-6-22(2)32(29)33)14-24-15-23-16-30-31(45-20-44-30)18-27(23)35(24)9-11-36(12-10-35,34(41)42)40-26-5-3-4-25(37)17-26/h3-5,8,13,16-18,21-22,24,28,40H,6-7,9-12,14-15,19-20H2,1-2H3,(H,41,42)/t21-,22-,24+,28-,35?,36?/m1/s1.

What are the key properties of (6S)-1'-(3-chloroanilino)-6-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylic acid?

(6S)-1'-(3-chloroanilino)-6-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 635.18 g/mol, XLogP of 8.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-1'-(3-chloroanilino)-6-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 164583651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).