1'-(3-chloroanilino)-3-[(4-methoxypiperidin-1-yl)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

C45H58ClN3O6 — CID 177250230

About 1'-(3-chloroanilino)-3-[(4-methoxypiperidin-1-yl)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-[(4-methoxypiperidin-1-yl)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 177250230) has the molecular formula C45H58ClN3O6 and a molecular weight of 772.43 g/mol. Its IUPAC name is 1'-(3-chloroanilino)-3-[(4-methoxypiperidin-1-yl)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-[(4-methoxypiperidin-1-yl)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: 177250230
• Molecular Formula: C45H58ClN3O6
• Molecular Weight: 772.43 g/mol
• Exact Mass: 771.40
• IUPAC Name: 1'-(3-chloroanilino)-3-[(4-methoxypiperidin-1-yl)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: COC1CCN(CC2COc3cc4c(cc3OC2)C2(CCC(Nc3cccc(Cl)c3)(C(=O)O)CC2)C(C[C@@H](C)COc2ccnc3c2[C@H](C)CCC3)C4)CC1
• InChI: InChI=1S/C45H58ClN3O6/c1-29(26-53-39-10-17-47-38-9-4-6-30(2)42(38)39)20-33-21-32-22-40-41(55-28-31(27-54-40)25-49-18-11-36(52-3)12-19-49)24-37(32)44(33)13-15-45(16-14-44,43(50)51)48-35-8-5-7-34(46)23-35/h5,7-8,10,17,22-24,29-31,33,36,48H,4,6,9,11-16,18-21,25-28H2,1-3H3,(H,50,51)/t29-,30-,31?,33?,44?,45?/m1/s1
• InChIKey: JCNAHLUQJWQQFS-MQILWAHSSA-N
• XLogP: 8.70
• TPSA: 102.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.43
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1'-(3-chloroanilino)-3-[(4-methoxypiperidin-1-yl)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-[(4-methoxypiperidin-1-yl)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 177250230) is 1'-(3-chloroanilino)-3-[(4-methoxypiperidin-1-yl)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-[(4-methoxypiperidin-1-yl)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-[(4-methoxypiperidin-1-yl)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 COC1CCN(CC2COc3cc4c(cc3OC2)C2(CCC(Nc3cccc(Cl)c3)(C(=O)O)CC2)C(C[C@@H](C)COc2ccnc3c2[C@H](C)CCC3)C4)CC1.

What is the InChIKey of 1'-(3-chloroanilino)-3-[(4-methoxypiperidin-1-yl)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 JCNAHLUQJWQQFS-MQILWAHSSA-N. The full InChI is InChI=1S/C45H58ClN3O6/c1-29(26-53-39-10-17-47-38-9-4-6-30(2)42(38)39)20-33-21-32-22-40-41(55-28-31(27-54-40)25-49-18-11-36(52-3)12-19-49)24-37(32)44(33)13-15-45(16-14-44,43(50)51)48-35-8-5-7-34(46)23-35/h5,7-8,10,17,22-24,29-31,33,36,48H,4,6,9,11-16,18-21,25-28H2,1-3H3,(H,50,51)/t29-,30-,31?,33?,44?,45?/m1/s1.

What are the key properties of 1'-(3-chloroanilino)-3-[(4-methoxypiperidin-1-yl)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-[(4-methoxypiperidin-1-yl)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 772.43 g/mol, XLogP of 8.70, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(3-chloroanilino)-3-[(4-methoxypiperidin-1-yl)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 177250230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).