(3R,7S)-1'-(3-chloroanilino)-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[[methyl(4,4,4-trifluorobutyl)amino]methyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid

C43H53ClF3N3O5 — CID 170713743

About (3R,7S)-1'-(3-chloroanilino)-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[[methyl(4,4,4-trifluorobutyl)amino]methyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid

(3R,7S)-1'-(3-chloroanilino)-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[[methyl(4,4,4-trifluorobutyl)amino]methyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 170713743) has the molecular formula C43H53ClF3N3O5 and a molecular weight of 784.36 g/mol. Its IUPAC name is (3R,7S)-1'-(3-chloroanilino)-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[[methyl(4,4,4-trifluorobutyl)amino]methyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (3R,7S)-1'-(3-chloroanilino)-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[[methyl(4,4,4-trifluorobutyl)amino]methyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 170713743
• Molecular Formula: C43H53ClF3N3O5
• Molecular Weight: 784.36 g/mol
• Exact Mass: 783.36
• IUPAC Name: (3R,7S)-1'-(3-chloroanilino)-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[[methyl(4,4,4-trifluorobutyl)amino]methyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-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)CCCC(F)(F)F)CO3
• InChI: InChI=1S/C43H53ClF3N3O5/c1-27(25-53-36-11-17-48-35-10-4-7-28(2)39(35)36)19-30-20-29-21-37-38(55-33(26-54-37)24-50(3)18-6-12-43(45,46)47)23-34(29)41(30)13-15-42(16-14-41,40(51)52)49-32-9-5-8-31(44)22-32/h5,8-9,11,17,21-23,27-28,30,33,49H,4,6-7,10,12-16,18-20,24-26H2,1-3H3,(H,51,52)/t27-,28-,30+,33-,41?,42?/m1/s1
• InChIKey: JHCQPTHOQOQSRH-OWYURRMQSA-N
• XLogP: 9.61
• TPSA: 93.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.36
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,7S)-1'-(3-chloroanilino)-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[[methyl(4,4,4-trifluorobutyl)amino]methyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid?

The IUPAC name of (3R,7S)-1'-(3-chloroanilino)-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[[methyl(4,4,4-trifluorobutyl)amino]methyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid (CID 170713743) is (3R,7S)-1'-(3-chloroanilino)-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[[methyl(4,4,4-trifluorobutyl)amino]methyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid.

What is the SMILES notation for (3R,7S)-1'-(3-chloroanilino)-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[[methyl(4,4,4-trifluorobutyl)amino]methyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid?

The canonical SMILES for (3R,7S)-1'-(3-chloroanilino)-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[[methyl(4,4,4-trifluorobutyl)amino]methyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-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)CCCC(F)(F)F)CO3.

What is the InChIKey of (3R,7S)-1'-(3-chloroanilino)-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[[methyl(4,4,4-trifluorobutyl)amino]methyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid?

The InChIKey is JHCQPTHOQOQSRH-OWYURRMQSA-N. The full InChI is InChI=1S/C43H53ClF3N3O5/c1-27(25-53-36-11-17-48-35-10-4-7-28(2)39(35)36)19-30-20-29-21-37-38(55-33(26-54-37)24-50(3)18-6-12-43(45,46)47)23-34(29)41(30)13-15-42(16-14-41,40(51)52)49-32-9-5-8-31(44)22-32/h5,8-9,11,17,21-23,27-28,30,33,49H,4,6-7,10,12-16,18-20,24-26H2,1-3H3,(H,51,52)/t27-,28-,30+,33-,41?,42?/m1/s1.

What are the key properties of (3R,7S)-1'-(3-chloroanilino)-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[[methyl(4,4,4-trifluorobutyl)amino]methyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid?

(3R,7S)-1'-(3-chloroanilino)-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[[methyl(4,4,4-trifluorobutyl)amino]methyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 784.36 g/mol, XLogP of 9.61, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,7S)-1'-(3-chloroanilino)-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[[methyl(4,4,4-trifluorobutyl)amino]methyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 170713743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).