(4R,8S)-1'-(3-chloroanilino)-4-(methylaminomethyl)-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

C40H50ClN3O5 — CID 170714151

About (4R,8S)-1'-(3-chloroanilino)-4-(methylaminomethyl)-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

(4R,8S)-1'-(3-chloroanilino)-4-(methylaminomethyl)-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 170714151) has the molecular formula C40H50ClN3O5 and a molecular weight of 688.31 g/mol. Its IUPAC name is (4R,8S)-1'-(3-chloroanilino)-4-(methylaminomethyl)-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: (4R,8S)-1'-(3-chloroanilino)-4-(methylaminomethyl)-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: 170714151
• Molecular Formula: C40H50ClN3O5
• Molecular Weight: 688.31 g/mol
• Exact Mass: 687.34
• IUPAC Name: (4R,8S)-1'-(3-chloroanilino)-4-(methylaminomethyl)-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: CNC[C@H]1CCOc2cc3c(cc2O1)C1(CCC(Nc2cccc(Cl)c2)(C(=O)O)CC1)[C@@H](C[C@@H](C)COc1ccnc2c1[C@H](C)CCC2)C3
• InChI: InChI=1S/C40H50ClN3O5/c1-25(24-48-34-10-16-43-33-9-4-6-26(2)37(33)34)18-28-19-27-20-35-36(49-31(23-42-3)11-17-47-35)22-32(27)39(28)12-14-40(15-13-39,38(45)46)44-30-8-5-7-29(41)21-30/h5,7-8,10,16,20-22,25-26,28,31,42,44H,4,6,9,11-15,17-19,23-24H2,1-3H3,(H,45,46)/t25-,26-,28+,31-,39?,40?/m1/s1
• InChIKey: BYJUNHUMESONLR-BLHPDJEGSA-N
• XLogP: 7.95
• TPSA: 101.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.31
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R,8S)-1'-(3-chloroanilino)-4-(methylaminomethyl)-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 (4R,8S)-1'-(3-chloroanilino)-4-(methylaminomethyl)-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 170714151) is (4R,8S)-1'-(3-chloroanilino)-4-(methylaminomethyl)-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 (4R,8S)-1'-(3-chloroanilino)-4-(methylaminomethyl)-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 (4R,8S)-1'-(3-chloroanilino)-4-(methylaminomethyl)-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 CNC[C@H]1CCOc2cc3c(cc2O1)C1(CCC(Nc2cccc(Cl)c2)(C(=O)O)CC1)[C@@H](C[C@@H](C)COc1ccnc2c1[C@H](C)CCC2)C3.

What is the InChIKey of (4R,8S)-1'-(3-chloroanilino)-4-(methylaminomethyl)-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 BYJUNHUMESONLR-BLHPDJEGSA-N. The full InChI is InChI=1S/C40H50ClN3O5/c1-25(24-48-34-10-16-43-33-9-4-6-26(2)37(33)34)18-28-19-27-20-35-36(49-31(23-42-3)11-17-47-35)22-32(27)39(28)12-14-40(15-13-39,38(45)46)44-30-8-5-7-29(41)21-30/h5,7-8,10,16,20-22,25-26,28,31,42,44H,4,6,9,11-15,17-19,23-24H2,1-3H3,(H,45,46)/t25-,26-,28+,31-,39?,40?/m1/s1.

What are the key properties of (4R,8S)-1'-(3-chloroanilino)-4-(methylaminomethyl)-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?

(4R,8S)-1'-(3-chloroanilino)-4-(methylaminomethyl)-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 688.31 g/mol, XLogP of 7.95, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,8S)-1'-(3-chloroanilino)-4-(methylaminomethyl)-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 170714151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).