(8S)-1'-(3-chloroanilino)-3-[[(3Z)-3-(methoxymethylidene)pyrrolidin-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

C45H56ClN3O6 — CID 170713839

About (8S)-1'-(3-chloroanilino)-3-[[(3Z)-3-(methoxymethylidene)pyrrolidin-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

(8S)-1'-(3-chloroanilino)-3-[[(3Z)-3-(methoxymethylidene)pyrrolidin-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 170713839) has the molecular formula C45H56ClN3O6 and a molecular weight of 770.41 g/mol. Its IUPAC name is (8S)-1'-(3-chloroanilino)-3-[[(3Z)-3-(methoxymethylidene)pyrrolidin-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: (8S)-1'-(3-chloroanilino)-3-[[(3Z)-3-(methoxymethylidene)pyrrolidin-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: 170713839
• Molecular Formula: C45H56ClN3O6
• Molecular Weight: 770.41 g/mol
• Exact Mass: 769.39
• IUPAC Name: (8S)-1'-(3-chloroanilino)-3-[[(3Z)-3-(methoxymethylidene)pyrrolidin-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: CO/C=C1/CCN(CC2COc3cc4c(cc3OC2)C2(CCC(Nc3cccc(Cl)c3)(C(=O)O)CC2)[C@@H](C[C@@H](C)COc2ccnc3c2[C@H](C)CCC3)C4)C1
• InChI: InChI=1S/C45H56ClN3O6/c1-29(25-53-39-10-16-47-38-9-4-6-30(2)42(38)39)18-34-19-33-20-40-41(55-28-32(27-54-40)24-49-17-11-31(23-49)26-52-3)22-37(33)44(34)12-14-45(15-13-44,43(50)51)48-36-8-5-7-35(46)21-36/h5,7-8,10,16,20-22,26,29-30,32,34,48H,4,6,9,11-15,17-19,23-25,27-28H2,1-3H3,(H,50,51)/b31-26-/t29-,30-,32?,34+,44?,45?/m1/s1
• InChIKey: IQZOYKPMRCBOJA-SONZVFPESA-N
• XLogP: 8.82
• 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	770.41
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S)-1'-(3-chloroanilino)-3-[[(3Z)-3-(methoxymethylidene)pyrrolidin-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 (8S)-1'-(3-chloroanilino)-3-[[(3Z)-3-(methoxymethylidene)pyrrolidin-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 170713839) is (8S)-1'-(3-chloroanilino)-3-[[(3Z)-3-(methoxymethylidene)pyrrolidin-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 (8S)-1'-(3-chloroanilino)-3-[[(3Z)-3-(methoxymethylidene)pyrrolidin-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 (8S)-1'-(3-chloroanilino)-3-[[(3Z)-3-(methoxymethylidene)pyrrolidin-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 CO/C=C1/CCN(CC2COc3cc4c(cc3OC2)C2(CCC(Nc3cccc(Cl)c3)(C(=O)O)CC2)[C@@H](C[C@@H](C)COc2ccnc3c2[C@H](C)CCC3)C4)C1.

What is the InChIKey of (8S)-1'-(3-chloroanilino)-3-[[(3Z)-3-(methoxymethylidene)pyrrolidin-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 IQZOYKPMRCBOJA-SONZVFPESA-N. The full InChI is InChI=1S/C45H56ClN3O6/c1-29(25-53-39-10-16-47-38-9-4-6-30(2)42(38)39)18-34-19-33-20-40-41(55-28-32(27-54-40)24-49-17-11-31(23-49)26-52-3)22-37(33)44(34)12-14-45(15-13-44,43(50)51)48-36-8-5-7-35(46)21-36/h5,7-8,10,16,20-22,26,29-30,32,34,48H,4,6,9,11-15,17-19,23-25,27-28H2,1-3H3,(H,50,51)/b31-26-/t29-,30-,32?,34+,44?,45?/m1/s1.

What are the key properties of (8S)-1'-(3-chloroanilino)-3-[[(3Z)-3-(methoxymethylidene)pyrrolidin-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?

(8S)-1'-(3-chloroanilino)-3-[[(3Z)-3-(methoxymethylidene)pyrrolidin-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 770.41 g/mol, XLogP of 8.82, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-1'-(3-chloroanilino)-3-[[(3Z)-3-(methoxymethylidene)pyrrolidin-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 170713839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).