methyl (8S)-1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[1-(4-methylphenyl)sulfonyloxyethyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylate

C48H57ClN2O8S — CID 170714809

About methyl (8S)-1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[1-(4-methylphenyl)sulfonyloxyethyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylate

methyl (8S)-1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[1-(4-methylphenyl)sulfonyloxyethyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylate (PubChem CID 170714809) has the molecular formula C48H57ClN2O8S and a molecular weight of 857.51 g/mol. Its IUPAC name is methyl (8S)-1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[1-(4-methylphenyl)sulfonyloxyethyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylate.

Molecular Properties

• Compound Name: methyl (8S)-1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[1-(4-methylphenyl)sulfonyloxyethyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylate
• PubChem CID: 170714809
• Molecular Formula: C48H57ClN2O8S
• Molecular Weight: 857.51 g/mol
• Exact Mass: 856.35
• IUPAC Name: methyl (8S)-1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[1-(4-methylphenyl)sulfonyloxyethyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-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)CCC2)OCC(C(C)OS(=O)(=O)c1ccc(C)cc1)CO3
• InChI: InChI=1S/C48H57ClN2O8S/c1-30-12-14-39(15-13-30)60(53,54)59-33(4)35-28-57-43-24-34-23-36(22-31(2)27-56-42-16-21-50-41-11-6-8-32(3)45(41)42)47(40(34)26-44(43)58-29-35)17-19-48(20-18-47,46(52)55-5)51-38-10-7-9-37(49)25-38/h7,9-10,12-16,21,24-26,31-33,35-36,51H,6,8,11,17-20,22-23,27-29H2,1-5H3/t31-,32-,33?,35?,36+,47?,48?/m1/s1
• InChIKey: IHYSQTCUCVXEPW-PNXIAQCPSA-N
• XLogP: 9.78
• TPSA: 122.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.51
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (8S)-1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[1-(4-methylphenyl)sulfonyloxyethyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylate?

The IUPAC name of methyl (8S)-1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[1-(4-methylphenyl)sulfonyloxyethyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylate (CID 170714809) is methyl (8S)-1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[1-(4-methylphenyl)sulfonyloxyethyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylate.

What is the SMILES notation for methyl (8S)-1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[1-(4-methylphenyl)sulfonyloxyethyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylate?

The canonical SMILES for methyl (8S)-1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[1-(4-methylphenyl)sulfonyloxyethyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-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)CCC2)OCC(C(C)OS(=O)(=O)c1ccc(C)cc1)CO3.

What is the InChIKey of methyl (8S)-1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[1-(4-methylphenyl)sulfonyloxyethyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylate?

The InChIKey is IHYSQTCUCVXEPW-PNXIAQCPSA-N. The full InChI is InChI=1S/C48H57ClN2O8S/c1-30-12-14-39(15-13-30)60(53,54)59-33(4)35-28-57-43-24-34-23-36(22-31(2)27-56-42-16-21-50-41-11-6-8-32(3)45(41)42)47(40(34)26-44(43)58-29-35)17-19-48(20-18-47,46(52)55-5)51-38-10-7-9-37(49)25-38/h7,9-10,12-16,21,24-26,31-33,35-36,51H,6,8,11,17-20,22-23,27-29H2,1-5H3/t31-,32-,33?,35?,36+,47?,48?/m1/s1.

What are the key properties of methyl (8S)-1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[1-(4-methylphenyl)sulfonyloxyethyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylate?

methyl (8S)-1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[1-(4-methylphenyl)sulfonyloxyethyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylate has a molecular weight of 857.51 g/mol, XLogP of 9.78, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S)-1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[1-(4-methylphenyl)sulfonyloxyethyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 170714809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).