(2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid;ethyl (2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-hydroxyiminoacetate;methane

C58H78N8O8 — CID 172922439

IUPAC(2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid;ethyl (2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-hydroxyiminoacetate;methane
SMILESC.CCOC(=O)/C(=N\O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O.CO/N=C(\C(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O
InChIInChI=1S/C29H38N4O4.C28H36N4O4.CH4/c1-2-37-29(35)27(31-36)26-28(34)33(25-12-4-3-11-24(25)30-26)23-16-20-9-6-10-21(17-23)32(20)22-14-18-7-5-8-19(13-18)15-22;1-36-30-26(28(34)35)25-27(33)32(24-11-3-2-10-23(24)29-25)22-15-19-8-5-9-20(16-22)31(19)21-13-17-6-4-7-18(12-17)14-21;/h3-4,11-12,18-23,36H,2,5-10,13-17H2,1H3;2-3,10-11,17-22H,4-9,12-16H2,1H3,(H,34,35);1H4/b31-27-;30-26-;/t18?,19?,20-,21+,22?,23?;17?,18?,19-,20+,21?,22?;
InChIKeyVKXMXJYTLKQYJT-HCLMRDFZSA-N
MW1015.31 g/mol
LogP9.66
Rot. Bonds10

About (2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid;ethyl (2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-hydroxyiminoacetate;methane

(2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid;ethyl (2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-hydroxyiminoacetate;methane (PubChem CID 172922439) has the molecular formula C58H78N8O8 and a molecular weight of 1015.31 g/mol. Its IUPAC name is (2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid;ethyl (2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-hydroxyiminoacetate;methane.

Molecular Properties

Compound Name(2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid;ethyl (2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-hydroxyiminoacetate;methane
PubChem CID172922439
Molecular FormulaC58H78N8O8
Molecular Weight1015.31 g/mol
Exact Mass1014.59
IUPAC Name(2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid;ethyl (2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-hydroxyiminoacetate;methane
SMILESC.CCOC(=O)/C(=N\O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O.CO/N=C(\C(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O
InChIInChI=1S/C29H38N4O4.C28H36N4O4.CH4/c1-2-37-29(35)27(31-36)26-28(34)33(25-12-4-3-11-24(25)30-26)23-16-20-9-6-10-21(17-23)32(20)22-14-18-7-5-8-19(13-18)15-22;1-36-30-26(28(34)35)25-27(33)32(24-11-3-2-10-23(24)29-25)22-15-19-8-5-9-20(16-22)31(19)21-13-17-6-4-7-18(12-17)14-21;/h3-4,11-12,18-23,36H,2,5-10,13-17H2,1H3;2-3,10-11,17-22H,4-9,12-16H2,1H3,(H,34,35);1H4/b31-27-;30-26-;/t18?,19?,20-,21+,22?,23?;17?,18?,19-,20+,21?,22?;
InChIKeyVKXMXJYTLKQYJT-HCLMRDFZSA-N
XLogP9.66
TPSA194.04 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.31
LogP ≤ 59.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid;ethyl (2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-hydroxyiminoacetate;methane with MolForge

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Launch Full Analysis

Related Compounds

(2Z)-2-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid
CID 90264605
(2Z)-2-[4-[(1R,5S)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid
CID 90264730
2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-methoxyethoxyimino)acetic acid
CID 123690371
2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid
CID 123674957
(2Z)-2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid
CID 90255493
2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid
CID 123694474
ethyl 4-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate
CID 123931286
2-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid
CID 123333008
(2Z)-2-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-propan-2-yloxyiminoacetic acid
CID 90264606
(2Z)-2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-propan-2-yloxyiminoacetic acid
CID 90264727
ethyl 4-[4-[(5R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate
CID 90255238
(4E)-4-[4-[(1R,5S)-9-[(5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid
CID 144657707

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid;ethyl (2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-hydroxyiminoacetate;methane?
The IUPAC name of (2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid;ethyl (2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-hydroxyiminoacetate;methane (CID 172922439) is (2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid;ethyl (2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-hydroxyiminoacetate;methane.
What is the SMILES notation for (2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid;ethyl (2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-hydroxyiminoacetate;methane?
The canonical SMILES for (2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid;ethyl (2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-hydroxyiminoacetate;methane is C.CCOC(=O)/C(=N\O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O.CO/N=C(\C(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O.
What is the InChIKey of (2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid;ethyl (2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-hydroxyiminoacetate;methane?
The InChIKey is VKXMXJYTLKQYJT-HCLMRDFZSA-N. The full InChI is InChI=1S/C29H38N4O4.C28H36N4O4.CH4/c1-2-37-29(35)27(31-36)26-28(34)33(25-12-4-3-11-24(25)30-26)23-16-20-9-6-10-21(17-23)32(20)22-14-18-7-5-8-19(13-18)15-22;1-36-30-26(28(34)35)25-27(33)32(24-11-3-2-10-23(24)29-25)22-15-19-8-5-9-20(16-22)31(19)21-13-17-6-4-7-18(12-17)14-21;/h3-4,11-12,18-23,36H,2,5-10,13-17H2,1H3;2-3,10-11,17-22H,4-9,12-16H2,1H3,(H,34,35);1H4/b31-27-;30-26-;/t18?,19?,20-,21+,22?,23?;17?,18?,19-,20+,21?,22?;.
What are the key properties of (2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid;ethyl (2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-hydroxyiminoacetate;methane?
(2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid;ethyl (2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-hydroxyiminoacetate;methane has a molecular weight of 1015.31 g/mol, XLogP of 9.66, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid;ethyl (2Z)-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-hydroxyiminoacetate;methane is sourced from PubChem (CID 172922439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).