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

C42H52ClN3O6 — CID 170713963

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

(3E,7S)-1'-(3-chloroanilino)-3-[[2-methoxyethyl(methyl)amino]methylidene]-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[7,8-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 170713963) has the molecular formula C42H52ClN3O6 and a molecular weight of 730.35 g/mol. Its IUPAC name is (3E,7S)-1'-(3-chloroanilino)-3-[[2-methoxyethyl(methyl)amino]methylidene]-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[7,8-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (3E,7S)-1'-(3-chloroanilino)-3-[[2-methoxyethyl(methyl)amino]methylidene]-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[7,8-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 170713963
• Molecular Formula: C42H52ClN3O6
• Molecular Weight: 730.35 g/mol
• Exact Mass: 729.35
• IUPAC Name: (3E,7S)-1'-(3-chloroanilino)-3-[[2-methoxyethyl(methyl)amino]methylidene]-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[7,8-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid
• SMILES: COCCN(C)/C=C1\COc2cc3c(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/c1-27(25-50-36-11-16-44-35-10-5-7-28(2)39(35)36)19-30-20-29-21-37-38(52-33(26-51-37)24-46(3)17-18-49-4)23-34(29)41(30)12-14-42(15-13-41,40(47)48)45-32-9-6-8-31(43)22-32/h6,8-9,11,16,21-24,27-28,30,45H,5,7,10,12-15,17-20,25-26H2,1-4H3,(H,47,48)/b33-24+/t27-,28-,30+,41?,42?/m1/s1
• InChIKey: YOJYLOHXQCPTDH-VPGCLSKDSA-N
• XLogP: 8.39
• TPSA: 102.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.35
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3E,7S)-1'-(3-chloroanilino)-3-[[2-methoxyethyl(methyl)amino]methylidene]-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[7,8-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid (CID 170713963) is (3E,7S)-1'-(3-chloroanilino)-3-[[2-methoxyethyl(methyl)amino]methylidene]-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[7,8-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid.

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

The canonical SMILES for (3E,7S)-1'-(3-chloroanilino)-3-[[2-methoxyethyl(methyl)amino]methylidene]-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[7,8-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid is COCCN(C)/C=C1\COc2cc3c(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 (3E,7S)-1'-(3-chloroanilino)-3-[[2-methoxyethyl(methyl)amino]methylidene]-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[7,8-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid?

The InChIKey is YOJYLOHXQCPTDH-VPGCLSKDSA-N. The full InChI is InChI=1S/C42H52ClN3O6/c1-27(25-50-36-11-16-44-35-10-5-7-28(2)39(35)36)19-30-20-29-21-37-38(52-33(26-51-37)24-46(3)17-18-49-4)23-34(29)41(30)12-14-42(15-13-41,40(47)48)45-32-9-6-8-31(43)22-32/h6,8-9,11,16,21-24,27-28,30,45H,5,7,10,12-15,17-20,25-26H2,1-4H3,(H,47,48)/b33-24+/t27-,28-,30+,41?,42?/m1/s1.

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

(3E,7S)-1'-(3-chloroanilino)-3-[[2-methoxyethyl(methyl)amino]methylidene]-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[7,8-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 730.35 g/mol, XLogP of 8.39, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,7S)-1'-(3-chloroanilino)-3-[[2-methoxyethyl(methyl)amino]methylidene]-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[7,8-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 170713963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).