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

C38H45ClN2O6 — CID 175770269

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

methyl (7S)-1'-(3-chloroanilino)-7-[(2R)-3-[[(5R,8R)-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylate (PubChem CID 175770269) has the molecular formula C38H45ClN2O6 and a molecular weight of 661.24 g/mol. Its IUPAC name is methyl (7S)-1'-(3-chloroanilino)-7-[(2R)-3-[[(5R,8R)-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-1'-(3-chloroanilino)-7-[(2R)-3-[[(5R,8R)-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylate
• PubChem CID: 175770269
• Molecular Formula: C38H45ClN2O6
• Molecular Weight: 661.24 g/mol
• Exact Mass: 660.30
• IUPAC Name: methyl (7S)-1'-(3-chloroanilino)-7-[(2R)-3-[[(5R,8R)-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-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)OCCO3
• InChI: InChI=1S/C38H45ClN2O6/c1-23(22-47-31-9-14-40-35-30(42)8-7-24(2)34(31)35)17-26-18-25-19-32-33(46-16-15-45-32)21-29(25)37(26)10-12-38(13-11-37,36(43)44-3)41-28-6-4-5-27(39)20-28/h4-6,9,14,19-21,23-24,26,30,41-42H,7-8,10-13,15-18,22H2,1-3H3/t23-,24-,26+,30-,37?,38?/m1/s1
• InChIKey: CVNAZDJEAPWAEW-NYHVDDNASA-N
• XLogP: 7.55
• TPSA: 99.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.24
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (7S)-1'-(3-chloroanilino)-7-[(2R)-3-[[(5R,8R)-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylate (CID 175770269) is methyl (7S)-1'-(3-chloroanilino)-7-[(2R)-3-[[(5R,8R)-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylate.

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

The canonical SMILES for methyl (7S)-1'-(3-chloroanilino)-7-[(2R)-3-[[(5R,8R)-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-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)OCCO3.

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

The InChIKey is CVNAZDJEAPWAEW-NYHVDDNASA-N. The full InChI is InChI=1S/C38H45ClN2O6/c1-23(22-47-31-9-14-40-35-30(42)8-7-24(2)34(31)35)17-26-18-25-19-32-33(46-16-15-45-32)21-29(25)37(26)10-12-38(13-11-37,36(43)44-3)41-28-6-4-5-27(39)20-28/h4-6,9,14,19-21,23-24,26,30,41-42H,7-8,10-13,15-18,22H2,1-3H3/t23-,24-,26+,30-,37?,38?/m1/s1.

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

methyl (7S)-1'-(3-chloroanilino)-7-[(2R)-3-[[(5R,8R)-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylate has a molecular weight of 661.24 g/mol, XLogP of 7.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-1'-(3-chloroanilino)-7-[(2R)-3-[[(5R,8R)-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 175770269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).