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

C37H43ClN2O6 — CID 164583681

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

methyl (6S)-1'-(3-chloroanilino)-6-[(2R)-3-[[(5R,8R)-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate (PubChem CID 164583681) has the molecular formula C37H43ClN2O6 and a molecular weight of 647.21 g/mol. Its IUPAC name is methyl (6S)-1'-(3-chloroanilino)-6-[(2R)-3-[[(5R,8R)-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate.

Molecular Properties

• Compound Name: methyl (6S)-1'-(3-chloroanilino)-6-[(2R)-3-[[(5R,8R)-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate
• PubChem CID: 164583681
• Molecular Formula: C37H43ClN2O6
• Molecular Weight: 647.21 g/mol
• Exact Mass: 646.28
• IUPAC Name: methyl (6S)-1'-(3-chloroanilino)-6-[(2R)-3-[[(5R,8R)-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate
• SMILES: COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1cc3c(cc1C[C@@H]2C[C@@H](C)COc1ccnc2c1[C@H](C)CC[C@H]2O)OCO3
• InChI: InChI=1S/C37H43ClN2O6/c1-22(20-44-30-9-14-39-34-29(41)8-7-23(2)33(30)34)15-25-16-24-17-31-32(46-21-45-31)19-28(24)36(25)10-12-37(13-11-36,35(42)43-3)40-27-6-4-5-26(38)18-27/h4-6,9,14,17-19,22-23,25,29,40-41H,7-8,10-13,15-16,20-21H2,1-3H3/t22-,23-,25+,29-,36?,37?/m1/s1
• InChIKey: QSKQOQGTRIPITO-PKJLCEBGSA-N
• XLogP: 7.51
• TPSA: 99.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.21
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (6S)-1'-(3-chloroanilino)-6-[(2R)-3-[[(5R,8R)-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate (CID 164583681) is methyl (6S)-1'-(3-chloroanilino)-6-[(2R)-3-[[(5R,8R)-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate.

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

The canonical SMILES for methyl (6S)-1'-(3-chloroanilino)-6-[(2R)-3-[[(5R,8R)-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate is COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1cc3c(cc1C[C@@H]2C[C@@H](C)COc1ccnc2c1[C@H](C)CC[C@H]2O)OCO3.

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

The InChIKey is QSKQOQGTRIPITO-PKJLCEBGSA-N. The full InChI is InChI=1S/C37H43ClN2O6/c1-22(20-44-30-9-14-39-34-29(41)8-7-23(2)33(30)34)15-25-16-24-17-31-32(46-21-45-31)19-28(24)36(25)10-12-37(13-11-36,35(42)43-3)40-27-6-4-5-26(38)18-27/h4-6,9,14,17-19,22-23,25,29,40-41H,7-8,10-13,15-16,20-21H2,1-3H3/t22-,23-,25+,29-,36?,37?/m1/s1.

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

methyl (6S)-1'-(3-chloroanilino)-6-[(2R)-3-[[(5R,8R)-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate has a molecular weight of 647.21 g/mol, XLogP of 7.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S)-1'-(3-chloroanilino)-6-[(2R)-3-[[(5R,8R)-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 164583681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).