1'-(3-chloroanilino)-3-[[methyl-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]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

C46H59ClN4O6 — CID 177250441

About 1'-(3-chloroanilino)-3-[[methyl-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]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-[[methyl-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]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 177250441) has the molecular formula C46H59ClN4O6 and a molecular weight of 799.45 g/mol. Its IUPAC name is 1'-(3-chloroanilino)-3-[[methyl-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]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-[[methyl-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]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: 177250441
• Molecular Formula: C46H59ClN4O6
• Molecular Weight: 799.45 g/mol
• Exact Mass: 798.41
• IUPAC Name: 1'-(3-chloroanilino)-3-[[methyl-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]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: C[C@@H](COc1ccnc2c1[C@H](C)CCC2)CC1Cc2cc3c(cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2)OCC(CN(C)CC1CC(=O)N(C)C1)CO3
• InChI: InChI=1S/C46H59ClN4O6/c1-29(26-55-39-11-16-48-38-10-5-7-30(2)43(38)39)17-34-19-33-20-40-41(57-28-32(27-56-40)24-50(3)23-31-18-42(52)51(4)25-31)22-37(33)45(34)12-14-46(15-13-45,44(53)54)49-36-9-6-8-35(47)21-36/h6,8-9,11,16,20-22,29-32,34,49H,5,7,10,12-15,17-19,23-28H2,1-4H3,(H,53,54)/t29-,30-,31?,32?,34?,45?,46?/m1/s1
• InChIKey: BAADWEAHGAQVPP-PJRFGGRKSA-N
• XLogP: 8.00
• TPSA: 113.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.45
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1'-(3-chloroanilino)-3-[[methyl-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]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-[[methyl-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]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 177250441) is 1'-(3-chloroanilino)-3-[[methyl-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]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-[[methyl-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]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-[[methyl-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]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 C[C@@H](COc1ccnc2c1[C@H](C)CCC2)CC1Cc2cc3c(cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2)OCC(CN(C)CC1CC(=O)N(C)C1)CO3.

What is the InChIKey of 1'-(3-chloroanilino)-3-[[methyl-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]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 BAADWEAHGAQVPP-PJRFGGRKSA-N. The full InChI is InChI=1S/C46H59ClN4O6/c1-29(26-55-39-11-16-48-38-10-5-7-30(2)43(38)39)17-34-19-33-20-40-41(57-28-32(27-56-40)24-50(3)23-31-18-42(52)51(4)25-31)22-37(33)45(34)12-14-46(15-13-45,44(53)54)49-36-9-6-8-35(47)21-36/h6,8-9,11,16,20-22,29-32,34,49H,5,7,10,12-15,17-19,23-28H2,1-4H3,(H,53,54)/t29-,30-,31?,32?,34?,45?,46?/m1/s1.

What are the key properties of 1'-(3-chloroanilino)-3-[[methyl-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]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-[[methyl-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]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 799.45 g/mol, XLogP of 8.00, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(3-chloroanilino)-3-[[methyl-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]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 177250441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).