sodium;6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid;1-[6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octan-2-yl]-2-[4-(2-methoxyethoxy)phenyl]ethanone;ethanol;ethyl 6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylate;hydroxide

C74H92N3NaO15 — CID 160934248

IUPACsodium;6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid;1-[6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octan-2-yl]-2-[4-(2-methoxyethoxy)phenyl]ethanone;ethanol;ethyl 6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylate;hydroxide
SMILESCCO.CCOC(=O)C1CC12CCC(c1ccnc3cc(OC)c(OC)cc13)CC2.COCCOc1ccc(CC(=O)C2CC23CCC(c2ccnc4cc(OC)c(OC)cc24)CC3)cc1.COc1cc2nccc(C3CCC4(CC3)CC4C(=O)O)c2cc1OC.[Na+].[OH-]
InChIInChI=1S/C30H35NO5.C22H27NO4.C20H23NO4.C2H6O.Na.H2O/c1-33-14-15-36-22-6-4-20(5-7-22)16-27(32)25-19-30(25)11-8-21(9-12-30)23-10-13-31-26-18-29(35-3)28(34-2)17-24(23)26;1-4-27-21(24)17-13-22(17)8-5-14(6-9-22)15-7-10-23-18-12-20(26-3)19(25-2)11-16(15)18;1-24-17-9-14-13(5-8-21-16(14)10-18(17)25-2)12-3-6-20(7-4-12)11-15(20)19(22)23;1-2-3;;/h4-7,10,13,17-18,21,25H,8-9,11-12,14-16,19H2,1-3H3;7,10-12,14,17H,4-6,8-9,13H2,1-3H3;5,8-10,12,15H,3-4,6-7,11H2,1-2H3,(H,22,23);3H,2H2,1H3;;1H2/q;;;;+1;/p-1
InChIKeySTRARZGFVPBRTP-UHFFFAOYSA-M
MW1286.55 g/mol
LogP11.06
Rot. Bonds19

About sodium;6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid;1-[6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octan-2-yl]-2-[4-(2-methoxyethoxy)phenyl]ethanone;ethanol;ethyl 6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylate;hydroxide

sodium;6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid;1-[6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octan-2-yl]-2-[4-(2-methoxyethoxy)phenyl]ethanone;ethanol;ethyl 6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylate;hydroxide (PubChem CID 160934248) has the molecular formula C74H92N3NaO15 and a molecular weight of 1286.55 g/mol. Its IUPAC name is sodium;6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid;1-[6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octan-2-yl]-2-[4-(2-methoxyethoxy)phenyl]ethanone;ethanol;ethyl 6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylate;hydroxide.

Molecular Properties

Compound Namesodium;6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid;1-[6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octan-2-yl]-2-[4-(2-methoxyethoxy)phenyl]ethanone;ethanol;ethyl 6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylate;hydroxide
PubChem CID160934248
Molecular FormulaC74H92N3NaO15
Molecular Weight1286.55 g/mol
Exact Mass1285.64
IUPAC Namesodium;6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid;1-[6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octan-2-yl]-2-[4-(2-methoxyethoxy)phenyl]ethanone;ethanol;ethyl 6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylate;hydroxide
SMILESCCO.CCOC(=O)C1CC12CCC(c1ccnc3cc(OC)c(OC)cc13)CC2.COCCOc1ccc(CC(=O)C2CC23CCC(c2ccnc4cc(OC)c(OC)cc24)CC3)cc1.COc1cc2nccc(C3CCC4(CC3)CC4C(=O)O)c2cc1OC.[Na+].[OH-]
InChIInChI=1S/C30H35NO5.C22H27NO4.C20H23NO4.C2H6O.Na.H2O/c1-33-14-15-36-22-6-4-20(5-7-22)16-27(32)25-19-30(25)11-8-21(9-12-30)23-10-13-31-26-18-29(35-3)28(34-2)17-24(23)26;1-4-27-21(24)17-13-22(17)8-5-14(6-9-22)15-7-10-23-18-12-20(26-3)19(25-2)11-16(15)18;1-24-17-9-14-13(5-8-21-16(14)10-18(17)25-2)12-3-6-20(7-4-12)11-15(20)19(22)23;1-2-3;;/h4-7,10,13,17-18,21,25H,8-9,11-12,14-16,19H2,1-3H3;7,10-12,14,17H,4-6,8-9,13H2,1-3H3;5,8-10,12,15H,3-4,6-7,11H2,1-2H3,(H,22,23);3H,2H2,1H3;;1H2/q;;;;+1;/p-1
InChIKeySTRARZGFVPBRTP-UHFFFAOYSA-M
XLogP11.06
TPSA243.41 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001286.55
LogP ≤ 511.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze sodium;6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid;1-[6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octan-2-yl]-2-[4-(2-methoxyethoxy)phenyl]ethanone;ethanol;ethyl 6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid;1-[6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octan-2-yl]-2-[4-(2-methoxyethoxy)phenyl]ethanone;ethanol;ethyl 6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylate;hydroxide?
The IUPAC name of sodium;6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid;1-[6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octan-2-yl]-2-[4-(2-methoxyethoxy)phenyl]ethanone;ethanol;ethyl 6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylate;hydroxide (CID 160934248) is sodium;6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid;1-[6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octan-2-yl]-2-[4-(2-methoxyethoxy)phenyl]ethanone;ethanol;ethyl 6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylate;hydroxide.
What is the SMILES notation for sodium;6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid;1-[6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octan-2-yl]-2-[4-(2-methoxyethoxy)phenyl]ethanone;ethanol;ethyl 6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylate;hydroxide?
The canonical SMILES for sodium;6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid;1-[6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octan-2-yl]-2-[4-(2-methoxyethoxy)phenyl]ethanone;ethanol;ethyl 6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylate;hydroxide is CCO.CCOC(=O)C1CC12CCC(c1ccnc3cc(OC)c(OC)cc13)CC2.COCCOc1ccc(CC(=O)C2CC23CCC(c2ccnc4cc(OC)c(OC)cc24)CC3)cc1.COc1cc2nccc(C3CCC4(CC3)CC4C(=O)O)c2cc1OC.[Na+].[OH-].
What is the InChIKey of sodium;6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid;1-[6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octan-2-yl]-2-[4-(2-methoxyethoxy)phenyl]ethanone;ethanol;ethyl 6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylate;hydroxide?
The InChIKey is STRARZGFVPBRTP-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H35NO5.C22H27NO4.C20H23NO4.C2H6O.Na.H2O/c1-33-14-15-36-22-6-4-20(5-7-22)16-27(32)25-19-30(25)11-8-21(9-12-30)23-10-13-31-26-18-29(35-3)28(34-2)17-24(23)26;1-4-27-21(24)17-13-22(17)8-5-14(6-9-22)15-7-10-23-18-12-20(26-3)19(25-2)11-16(15)18;1-24-17-9-14-13(5-8-21-16(14)10-18(17)25-2)12-3-6-20(7-4-12)11-15(20)19(22)23;1-2-3;;/h4-7,10,13,17-18,21,25H,8-9,11-12,14-16,19H2,1-3H3;7,10-12,14,17H,4-6,8-9,13H2,1-3H3;5,8-10,12,15H,3-4,6-7,11H2,1-2H3,(H,22,23);3H,2H2,1H3;;1H2/q;;;;+1;/p-1.
What are the key properties of sodium;6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid;1-[6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octan-2-yl]-2-[4-(2-methoxyethoxy)phenyl]ethanone;ethanol;ethyl 6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylate;hydroxide?
sodium;6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid;1-[6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octan-2-yl]-2-[4-(2-methoxyethoxy)phenyl]ethanone;ethanol;ethyl 6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylate;hydroxide has a molecular weight of 1286.55 g/mol, XLogP of 11.06, 19 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid;1-[6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octan-2-yl]-2-[4-(2-methoxyethoxy)phenyl]ethanone;ethanol;ethyl 6-(6,7-dimethoxyquinolin-4-yl)spiro[2.5]octane-2-carboxylate;hydroxide is sourced from PubChem (CID 160934248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).