sodium;4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;hydroxide

C52H71N6NaO7 — CID 157395332

IUPACsodium;4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;hydroxide
SMILESCCOC(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCCC2)c1=O.O=C(O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCCC2)c1=O.[Na+].[OH-]
InChIInChI=1S/C27H37N3O3.C25H33N3O3.Na.H2O/c1-2-33-27(32)25-26(31)30(24-14-10-9-13-23(24)28-25)22-17-20-15-16-21(18-22)29(20)19-11-7-5-3-4-6-8-12-19;29-24-23(25(30)31)26-21-11-7-8-12-22(21)28(24)20-15-18-13-14-19(16-20)27(18)17-9-5-3-1-2-4-6-10-17;;/h9-10,13-14,19-22H,2-8,11-12,15-18H2,1H3;7-8,11-12,17-20H,1-6,9-10,13-16H2,(H,30,31);;1H2/q;;+1;/p-1/t20-,21+,22?;18-,19+,20?;;
InChIKeyBMMSIOQZQFVUNE-FKDFWCECSA-M
MW915.16 g/mol
LogP6.84
Rot. Bonds7

About sodium;4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;hydroxide

sodium;4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;hydroxide (PubChem CID 157395332) has the molecular formula C52H71N6NaO7 and a molecular weight of 915.16 g/mol. Its IUPAC name is sodium;4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;hydroxide.

Molecular Properties

Compound Namesodium;4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;hydroxide
PubChem CID157395332
Molecular FormulaC52H71N6NaO7
Molecular Weight915.16 g/mol
Exact Mass914.53
IUPAC Namesodium;4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;hydroxide
SMILESCCOC(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCCC2)c1=O.O=C(O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCCC2)c1=O.[Na+].[OH-]
InChIInChI=1S/C27H37N3O3.C25H33N3O3.Na.H2O/c1-2-33-27(32)25-26(31)30(24-14-10-9-13-23(24)28-25)22-17-20-15-16-21(18-22)29(20)19-11-7-5-3-4-6-8-12-19;29-24-23(25(30)31)26-21-11-7-8-12-22(21)28(24)20-15-18-13-14-19(16-20)27(18)17-9-5-3-1-2-4-6-10-17;;/h9-10,13-14,19-22H,2-8,11-12,15-18H2,1H3;7-8,11-12,17-20H,1-6,9-10,13-16H2,(H,30,31);;1H2/q;;+1;/p-1/t20-,21+,22?;18-,19+,20?;;
InChIKeyBMMSIOQZQFVUNE-FKDFWCECSA-M
XLogP6.84
TPSA169.86 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.16
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze sodium;4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxaline-2-carboxylate
CID 66819528
4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;methane;hydrochloride
CID 157413456
ethyl 3-oxo-4-[(1R,5S)-8-(4-prop-1-en-2-ylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxaline-2-carboxylate
CID 146239001
ethyl 4-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate
CID 134250841
ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate
CID 59450922
ethyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]-methylamino]acetate
CID 59451257
ethyl 4-[4-(9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-oxobutanoate
CID 123542648
azane;2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]-methylamino]acetic acid;4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 2-aminoacetate;ethyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]-methylamino]acetate;dihydrochloride
CID 159106697
2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]-methylamino]acetic acid;4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 2-aminoacetate;ethyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]-methylamino]acetate;methane;dihydrochloride
CID 158464734
ethyl 4-[(1R,5S)-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate
CID 134250839
ethyl 4-[(2R,4R,6R)-5-cyclodecyl-5-azatricyclo[4.2.0.01,4]octan-2-yl]-3-oxoquinoxaline-2-carboxylate
CID 163440211
ethyl 4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate
CID 59450913

Frequently Asked Questions

What is the IUPAC name of sodium;4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;hydroxide?
The IUPAC name of sodium;4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;hydroxide (CID 157395332) is sodium;4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;hydroxide.
What is the SMILES notation for sodium;4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;hydroxide?
The canonical SMILES for sodium;4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;hydroxide is CCOC(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCCC2)c1=O.O=C(O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCCC2)c1=O.[Na+].[OH-].
What is the InChIKey of sodium;4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;hydroxide?
The InChIKey is BMMSIOQZQFVUNE-FKDFWCECSA-M. The full InChI is InChI=1S/C27H37N3O3.C25H33N3O3.Na.H2O/c1-2-33-27(32)25-26(31)30(24-14-10-9-13-23(24)28-25)22-17-20-15-16-21(18-22)29(20)19-11-7-5-3-4-6-8-12-19;29-24-23(25(30)31)26-21-11-7-8-12-22(21)28(24)20-15-18-13-14-19(16-20)27(18)17-9-5-3-1-2-4-6-10-17;;/h9-10,13-14,19-22H,2-8,11-12,15-18H2,1H3;7-8,11-12,17-20H,1-6,9-10,13-16H2,(H,30,31);;1H2/q;;+1;/p-1/t20-,21+,22?;18-,19+,20?;;.
What are the key properties of sodium;4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;hydroxide?
sodium;4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;hydroxide has a molecular weight of 915.16 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;hydroxide is sourced from PubChem (CID 157395332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).