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

C85H122Cl2N12O13 — CID 158464734

IUPAC2-[[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
SMILESC.CCOC(=O)CN.CCOC(=O)CN(C)C(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O.CN(CC(=O)O)C(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O.Cl.Cl.O=C(O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O
InChIInChI=1S/C29H40N4O4.C27H36N4O4.C24H31N3O3.C4H9NO2.CH4.2ClH/c1-3-37-26(34)19-31(2)28(35)27-29(36)33(25-14-10-9-13-24(25)30-27)23-17-21-15-16-22(18-23)32(21)20-11-7-5-4-6-8-12-20;1-29(17-24(32)33)26(34)25-27(35)31(23-12-8-7-11-22(23)28-25)21-15-19-13-14-20(16-21)30(19)18-9-5-3-2-4-6-10-18;28-23-22(24(29)30)25-20-10-6-7-11-21(20)27(23)19-14-17-12-13-18(15-19)26(17)16-8-4-2-1-3-5-9-16;1-2-7-4(6)3-5;;;/h9-10,13-14,20-23H,3-8,11-12,15-19H2,1-2H3;7-8,11-12,18-21H,2-6,9-10,13-17H2,1H3,(H,32,33);6-7,10-11,16-19H,1-5,8-9,12-15H2,(H,29,30);2-3,5H2,1H3;1H4;2*1H/t21-,22+,23?;19-,20+,21?;17-,18+,19?;;;;
InChIKeyVIGIOAILMYAZMH-QFBGCPSTSA-N
MW1590.89 g/mol
LogP13.51
Rot. Bonds16

About 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

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 (PubChem CID 158464734) has the molecular formula C85H122Cl2N12O13 and a molecular weight of 1590.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID158464734
Molecular FormulaC85H122Cl2N12O13
Molecular Weight1590.89 g/mol
Exact Mass1588.86
IUPAC Name2-[[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
SMILESC.CCOC(=O)CN.CCOC(=O)CN(C)C(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O.CN(CC(=O)O)C(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O.Cl.Cl.O=C(O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O
InChIInChI=1S/C29H40N4O4.C27H36N4O4.C24H31N3O3.C4H9NO2.CH4.2ClH/c1-3-37-26(34)19-31(2)28(35)27-29(36)33(25-14-10-9-13-24(25)30-27)23-17-21-15-16-22(18-23)32(21)20-11-7-5-4-6-8-12-20;1-29(17-24(32)33)26(34)25-27(35)31(23-12-8-7-11-22(23)28-25)21-15-19-13-14-20(16-21)30(19)18-9-5-3-2-4-6-10-18;28-23-22(24(29)30)25-20-10-6-7-11-21(20)27(23)19-14-17-12-13-18(15-19)26(17)16-8-4-2-1-3-5-9-16;1-2-7-4(6)3-5;;;/h9-10,13-14,20-23H,3-8,11-12,15-19H2,1-2H3;7-8,11-12,18-21H,2-6,9-10,13-17H2,1H3,(H,32,33);6-7,10-11,16-19H,1-5,8-9,12-15H2,(H,29,30);2-3,5H2,1H3;1H4;2*1H/t21-,22+,23?;19-,20+,21?;17-,18+,19?;;;;
InChIKeyVIGIOAILMYAZMH-QFBGCPSTSA-N
XLogP13.51
TPSA308.23 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001590.89
LogP ≤ 513.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CCOC(=O)CN.CCOC(=O)CN(C)C(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O.CN(CC(=O)O)C(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O.Cl.Cl.O=C(O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O.
What is the InChIKey of 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?
The InChIKey is VIGIOAILMYAZMH-QFBGCPSTSA-N. The full InChI is InChI=1S/C29H40N4O4.C27H36N4O4.C24H31N3O3.C4H9NO2.CH4.2ClH/c1-3-37-26(34)19-31(2)28(35)27-29(36)33(25-14-10-9-13-24(25)30-27)23-17-21-15-16-22(18-23)32(21)20-11-7-5-4-6-8-12-20;1-29(17-24(32)33)26(34)25-27(35)31(23-12-8-7-11-22(23)28-25)21-15-19-13-14-20(16-21)30(19)18-9-5-3-2-4-6-10-18;28-23-22(24(29)30)25-20-10-6-7-11-21(20)27(23)19-14-17-12-13-18(15-19)26(17)16-8-4-2-1-3-5-9-16;1-2-7-4(6)3-5;;;/h9-10,13-14,20-23H,3-8,11-12,15-19H2,1-2H3;7-8,11-12,18-21H,2-6,9-10,13-17H2,1H3,(H,32,33);6-7,10-11,16-19H,1-5,8-9,12-15H2,(H,29,30);2-3,5H2,1H3;1H4;2*1H/t21-,22+,23?;19-,20+,21?;17-,18+,19?;;;;.
What are the key properties of 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?
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 has a molecular weight of 1590.89 g/mol, XLogP of 13.51, 16 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158464734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).