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

C46H55ClF3N3O6 — CID 177250140

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

1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[[4-(2,2,2-trifluoroacetyl)piperidin-1-yl]methyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 177250140) has the molecular formula C46H55ClF3N3O6 and a molecular weight of 838.41 g/mol. Its IUPAC name is 1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[[4-(2,2,2-trifluoroacetyl)piperidin-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: 1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[[4-(2,2,2-trifluoroacetyl)piperidin-1-yl]methyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 177250140
• Molecular Formula: C46H55ClF3N3O6
• Molecular Weight: 838.41 g/mol
• Exact Mass: 837.37
• IUPAC Name: 1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[[4-(2,2,2-trifluoroacetyl)piperidin-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)CC1Cc2cc3c(cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2)OCC(CN1CCC(C(=O)C(F)(F)F)CC1)CO3
• InChI: InChI=1S/C46H55ClF3N3O6/c1-28(25-57-38-9-16-51-37-8-3-5-29(2)41(37)38)19-33-20-32-21-39-40(59-27-30(26-58-39)24-53-17-10-31(11-18-53)42(54)46(48,49)50)23-36(32)44(33)12-14-45(15-13-44,43(55)56)52-35-7-4-6-34(47)22-35/h4,6-7,9,16,21-23,28-31,33,52H,3,5,8,10-15,17-20,24-27H2,1-2H3,(H,55,56)/t28-,29-,30?,33?,44?,45?/m1/s1
• InChIKey: UQBRQTNUIRNDAT-RPPCAHLUSA-N
• XLogP: 9.43
• TPSA: 110.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.41
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[[4-(2,2,2-trifluoroacetyl)piperidin-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 1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[[4-(2,2,2-trifluoroacetyl)piperidin-1-yl]methyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid (CID 177250140) is 1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[[4-(2,2,2-trifluoroacetyl)piperidin-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 1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[[4-(2,2,2-trifluoroacetyl)piperidin-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 1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[[4-(2,2,2-trifluoroacetyl)piperidin-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)CC1Cc2cc3c(cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2)OCC(CN1CCC(C(=O)C(F)(F)F)CC1)CO3.

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

The InChIKey is UQBRQTNUIRNDAT-RPPCAHLUSA-N. The full InChI is InChI=1S/C46H55ClF3N3O6/c1-28(25-57-38-9-16-51-37-8-3-5-29(2)41(37)38)19-33-20-32-21-39-40(59-27-30(26-58-39)24-53-17-10-31(11-18-53)42(54)46(48,49)50)23-36(32)44(33)12-14-45(15-13-44,43(55)56)52-35-7-4-6-34(47)22-35/h4,6-7,9,16,21-23,28-31,33,52H,3,5,8,10-15,17-20,24-27H2,1-2H3,(H,55,56)/t28-,29-,30?,33?,44?,45?/m1/s1.

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

1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[[4-(2,2,2-trifluoroacetyl)piperidin-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 838.41 g/mol, XLogP of 9.43, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[[4-(2,2,2-trifluoroacetyl)piperidin-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 177250140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).