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

C44H57ClN4O5 — CID 170714022

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

(8S)-1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[(4-methylpiperazin-1-yl)methyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 170714022) has the molecular formula C44H57ClN4O5 and a molecular weight of 757.42 g/mol. Its IUPAC name is (8S)-1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[(4-methylpiperazin-1-yl)methyl]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)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[(4-methylpiperazin-1-yl)methyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 170714022
• Molecular Formula: C44H57ClN4O5
• Molecular Weight: 757.42 g/mol
• Exact Mass: 756.40
• IUPAC Name: (8S)-1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[(4-methylpiperazin-1-yl)methyl]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)OCC(CN1CCN(C)CC1)CO3
• InChI: InChI=1S/C44H57ClN4O5/c1-29(26-52-38-10-15-46-37-9-4-6-30(2)41(37)38)20-33-21-32-22-39-40(54-28-31(27-53-39)25-49-18-16-48(3)17-19-49)24-36(32)43(33)11-13-44(14-12-43,42(50)51)47-35-8-5-7-34(45)23-35/h5,7-8,10,15,22-24,29-31,33,47H,4,6,9,11-14,16-21,25-28H2,1-3H3,(H,50,51)/t29-,30-,31?,33+,43?,44?/m1/s1
• InChIKey: QKKIOXVSYXPSKD-WNGAQAFQSA-N
• XLogP: 7.83
• TPSA: 96.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.42
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (8S)-1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[(4-methylpiperazin-1-yl)methyl]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)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[(4-methylpiperazin-1-yl)methyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid (CID 170714022) is (8S)-1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[(4-methylpiperazin-1-yl)methyl]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)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[(4-methylpiperazin-1-yl)methyl]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)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[(4-methylpiperazin-1-yl)methyl]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)OCC(CN1CCN(C)CC1)CO3.

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

The InChIKey is QKKIOXVSYXPSKD-WNGAQAFQSA-N. The full InChI is InChI=1S/C44H57ClN4O5/c1-29(26-52-38-10-15-46-37-9-4-6-30(2)41(37)38)20-33-21-32-22-39-40(54-28-31(27-53-39)25-49-18-16-48(3)17-19-49)24-36(32)43(33)11-13-44(14-12-43,42(50)51)47-35-8-5-7-34(45)23-35/h5,7-8,10,15,22-24,29-31,33,47H,4,6,9,11-14,16-21,25-28H2,1-3H3,(H,50,51)/t29-,30-,31?,33+,43?,44?/m1/s1.

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

(8S)-1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[(4-methylpiperazin-1-yl)methyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 757.42 g/mol, XLogP of 7.83, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[(4-methylpiperazin-1-yl)methyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 170714022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).