(4S,8S)-1'-(3-chloroanilino)-4-[[furan-3-ylmethyl(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

C45H54ClN3O6 — CID 170714641

About (4S,8S)-1'-(3-chloroanilino)-4-[[furan-3-ylmethyl(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

(4S,8S)-1'-(3-chloroanilino)-4-[[furan-3-ylmethyl(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 170714641) has the molecular formula C45H54ClN3O6 and a molecular weight of 768.39 g/mol. Its IUPAC name is (4S,8S)-1'-(3-chloroanilino)-4-[[furan-3-ylmethyl(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: (4S,8S)-1'-(3-chloroanilino)-4-[[furan-3-ylmethyl(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: 170714641
• Molecular Formula: C45H54ClN3O6
• Molecular Weight: 768.39 g/mol
• Exact Mass: 767.37
• IUPAC Name: (4S,8S)-1'-(3-chloroanilino)-4-[[furan-3-ylmethyl(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)C[C@H]1Cc2cc3c(cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2)O[C@H](CN(C)Cc1ccoc1)CCO3
• InChI: InChI=1S/C45H54ClN3O6/c1-29(27-54-39-10-17-47-38-9-4-6-30(2)42(38)39)20-33-21-32-22-40-41(55-36(12-19-53-40)26-49(3)25-31-11-18-52-28-31)24-37(32)44(33)13-15-45(16-14-44,43(50)51)48-35-8-5-7-34(46)23-35/h5,7-8,10-11,17-18,22-24,28-30,33,36,48H,4,6,9,12-16,19-21,25-27H2,1-3H3,(H,50,51)/t29-,30-,33+,36+,44?,45?/m1/s1
• InChIKey: BQWFZXQDCHPAMZ-SDVMNTNYSA-N
• XLogP: 9.45
• TPSA: 106.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.39
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S,8S)-1'-(3-chloroanilino)-4-[[furan-3-ylmethyl(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 (4S,8S)-1'-(3-chloroanilino)-4-[[furan-3-ylmethyl(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 170714641) is (4S,8S)-1'-(3-chloroanilino)-4-[[furan-3-ylmethyl(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 (4S,8S)-1'-(3-chloroanilino)-4-[[furan-3-ylmethyl(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 (4S,8S)-1'-(3-chloroanilino)-4-[[furan-3-ylmethyl(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)C[C@H]1Cc2cc3c(cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2)O[C@H](CN(C)Cc1ccoc1)CCO3.

What is the InChIKey of (4S,8S)-1'-(3-chloroanilino)-4-[[furan-3-ylmethyl(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 BQWFZXQDCHPAMZ-SDVMNTNYSA-N. The full InChI is InChI=1S/C45H54ClN3O6/c1-29(27-54-39-10-17-47-38-9-4-6-30(2)42(38)39)20-33-21-32-22-40-41(55-36(12-19-53-40)26-49(3)25-31-11-18-52-28-31)24-37(32)44(33)13-15-45(16-14-44,43(50)51)48-35-8-5-7-34(46)23-35/h5,7-8,10-11,17-18,22-24,28-30,33,36,48H,4,6,9,12-16,19-21,25-27H2,1-3H3,(H,50,51)/t29-,30-,33+,36+,44?,45?/m1/s1.

What are the key properties of (4S,8S)-1'-(3-chloroanilino)-4-[[furan-3-ylmethyl(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?

(4S,8S)-1'-(3-chloroanilino)-4-[[furan-3-ylmethyl(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 768.39 g/mol, XLogP of 9.45, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,8S)-1'-(3-chloroanilino)-4-[[furan-3-ylmethyl(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 170714641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).