(4R,8S)-4-[[acetyl(methyl)amino]methyl]-1'-(3-chloroanilino)-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

C42H52ClN3O6 — CID 170714353

About (4R,8S)-4-[[acetyl(methyl)amino]methyl]-1'-(3-chloroanilino)-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)-4-[[acetyl(methyl)amino]methyl]-1'-(3-chloroanilino)-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 170714353) has the molecular formula C42H52ClN3O6 and a molecular weight of 730.35 g/mol. Its IUPAC name is (4R,8S)-4-[[acetyl(methyl)amino]methyl]-1'-(3-chloroanilino)-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)-4-[[acetyl(methyl)amino]methyl]-1'-(3-chloroanilino)-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: 170714353
• Molecular Formula: C42H52ClN3O6
• Molecular Weight: 730.35 g/mol
• Exact Mass: 729.35
• IUPAC Name: (4R,8S)-4-[[acetyl(methyl)amino]methyl]-1'-(3-chloroanilino)-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: CC(=O)N(C)C[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/C42H52ClN3O6/c1-26(25-51-36-11-17-44-35-10-5-7-27(2)39(35)36)19-30-20-29-21-37-38(52-33(12-18-50-37)24-46(4)28(3)47)23-34(29)41(30)13-15-42(16-14-41,40(48)49)45-32-9-6-8-31(43)22-32/h6,8-9,11,17,21-23,26-27,30,33,45H,5,7,10,12-16,18-20,24-25H2,1-4H3,(H,48,49)/t26-,27-,30+,33-,41?,42?/m1/s1
• InChIKey: OIPHUSAHDRARIG-SGCIRAEQSA-N
• XLogP: 8.21
• TPSA: 110.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.35
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R,8S)-4-[[acetyl(methyl)amino]methyl]-1'-(3-chloroanilino)-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)-4-[[acetyl(methyl)amino]methyl]-1'-(3-chloroanilino)-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 170714353) is (4R,8S)-4-[[acetyl(methyl)amino]methyl]-1'-(3-chloroanilino)-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)-4-[[acetyl(methyl)amino]methyl]-1'-(3-chloroanilino)-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)-4-[[acetyl(methyl)amino]methyl]-1'-(3-chloroanilino)-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 CC(=O)N(C)C[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)-4-[[acetyl(methyl)amino]methyl]-1'-(3-chloroanilino)-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 OIPHUSAHDRARIG-SGCIRAEQSA-N. The full InChI is InChI=1S/C42H52ClN3O6/c1-26(25-51-36-11-17-44-35-10-5-7-27(2)39(35)36)19-30-20-29-21-37-38(52-33(12-18-50-37)24-46(4)28(3)47)23-34(29)41(30)13-15-42(16-14-41,40(48)49)45-32-9-6-8-31(43)22-32/h6,8-9,11,17,21-23,26-27,30,33,45H,5,7,10,12-16,18-20,24-25H2,1-4H3,(H,48,49)/t26-,27-,30+,33-,41?,42?/m1/s1.

What are the key properties of (4R,8S)-4-[[acetyl(methyl)amino]methyl]-1'-(3-chloroanilino)-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)-4-[[acetyl(methyl)amino]methyl]-1'-(3-chloroanilino)-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 730.35 g/mol, XLogP of 8.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,8S)-4-[[acetyl(methyl)amino]methyl]-1'-(3-chloroanilino)-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 170714353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).