1'-(3-chloroanilino)-3-[[ethyl(3-methoxypropyl)amino]methyl]-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid

C45H60ClN3O6 — CID 177250229

About 1'-(3-chloroanilino)-3-[[ethyl(3-methoxypropyl)amino]methyl]-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid

1'-(3-chloroanilino)-3-[[ethyl(3-methoxypropyl)amino]methyl]-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 177250229) has the molecular formula C45H60ClN3O6 and a molecular weight of 774.44 g/mol. Its IUPAC name is 1'-(3-chloroanilino)-3-[[ethyl(3-methoxypropyl)amino]methyl]-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: 1'-(3-chloroanilino)-3-[[ethyl(3-methoxypropyl)amino]methyl]-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 177250229
• Molecular Formula: C45H60ClN3O6
• Molecular Weight: 774.44 g/mol
• Exact Mass: 773.42
• IUPAC Name: 1'-(3-chloroanilino)-3-[[ethyl(3-methoxypropyl)amino]methyl]-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid
• SMILES: CCN(CCCOC)CC1COc2cc3c(cc2OC1)C1(CCC(Nc2cccc(Cl)c2)(C(=O)O)CC1)C(C[C@@H](C)COc1ccnc2c1[C@H](C)CCC2)C3
• InChI: InChI=1S/C45H60ClN3O6/c1-5-49(19-8-20-52-4)26-32-28-54-40-23-33-22-34(21-30(2)27-53-39-13-18-47-38-12-6-9-31(3)42(38)39)44(37(33)25-41(40)55-29-32)14-16-45(17-15-44,43(50)51)48-36-11-7-10-35(46)24-36/h7,10-11,13,18,23-25,30-32,34,48H,5-6,8-9,12,14-17,19-22,26-29H2,1-4H3,(H,50,51)/t30-,31-,32?,34?,44?,45?/m1/s1
• InChIKey: SLGITDXVBNPTOM-KGXOBPGDSA-N
• XLogP: 8.95
• TPSA: 102.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.44
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1'-(3-chloroanilino)-3-[[ethyl(3-methoxypropyl)amino]methyl]-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid (CID 177250229) is 1'-(3-chloroanilino)-3-[[ethyl(3-methoxypropyl)amino]methyl]-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid.

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

The canonical SMILES for 1'-(3-chloroanilino)-3-[[ethyl(3-methoxypropyl)amino]methyl]-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid is CCN(CCCOC)CC1COc2cc3c(cc2OC1)C1(CCC(Nc2cccc(Cl)c2)(C(=O)O)CC1)C(C[C@@H](C)COc1ccnc2c1[C@H](C)CCC2)C3.

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

The InChIKey is SLGITDXVBNPTOM-KGXOBPGDSA-N. The full InChI is InChI=1S/C45H60ClN3O6/c1-5-49(19-8-20-52-4)26-32-28-54-40-23-33-22-34(21-30(2)27-53-39-13-18-47-38-12-6-9-31(3)42(38)39)44(37(33)25-41(40)55-29-32)14-16-45(17-15-44,43(50)51)48-36-11-7-10-35(46)24-36/h7,10-11,13,18,23-25,30-32,34,48H,5-6,8-9,12,14-17,19-22,26-29H2,1-4H3,(H,50,51)/t30-,31-,32?,34?,44?,45?/m1/s1.

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

1'-(3-chloroanilino)-3-[[ethyl(3-methoxypropyl)amino]methyl]-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 774.44 g/mol, XLogP of 8.95, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(3-chloroanilino)-3-[[ethyl(3-methoxypropyl)amino]methyl]-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 177250229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).