methyl (5R,8S)-5-ethyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate

C20H22N2O5 — CID 122368129

IUPACmethyl (5R,8S)-5-ethyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate
SMILESCC[C@]12CCC(=O)n3c1c(c1ccccc13)[C@@](NOC)(C(=O)OC)C(=O)C2
InChIInChI=1S/C20H22N2O5/c1-4-19-10-9-15(24)22-13-8-6-5-7-12(13)16(17(19)22)20(21-27-3,14(23)11-19)18(25)26-2/h5-8,21H,4,9-11H2,1-3H3/t19-,20-/m1/s1
InChIKeyGCZRXFSBSUZZNE-WOJBJXKFSA-N
MW370.41 g/mol
LogP2.22
Rot. Bonds4

About methyl (5R,8S)-5-ethyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate

methyl (5R,8S)-5-ethyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate (PubChem CID 122368129) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl (5R,8S)-5-ethyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate.

Molecular Properties

Compound Namemethyl (5R,8S)-5-ethyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate
PubChem CID122368129
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Namemethyl (5R,8S)-5-ethyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate
SMILESCC[C@]12CCC(=O)n3c1c(c1ccccc13)[C@@](NOC)(C(=O)OC)C(=O)C2
InChIInChI=1S/C20H22N2O5/c1-4-19-10-9-15(24)22-13-8-6-5-7-12(13)16(17(19)22)20(21-27-3,14(23)11-19)18(25)26-2/h5-8,21H,4,9-11H2,1-3H3/t19-,20-/m1/s1
InChIKeyGCZRXFSBSUZZNE-WOJBJXKFSA-N
XLogP2.22
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (5R,8S)-5-ethyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate with MolForge

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Related Compounds

methyl (5R,8S)-5-butyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate
CID 122368125
dimethyl 7,10-dimethyl-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate
CID 135033462
methyl (2Z)-4-[(9R)-9-ethyl-6-oxo-7,8-dihydropyrido[1,2-a]indol-9-yl]-2-methoxyimino-3-oxobutanoate
CID 139185433
9-ethyl-9-hydroxy-7,8-dihydropyrido[1,2-a]indol-6-one
CID 71469389
methyl (12aR)-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate
CID 56963712
trimethyl 2-methyl-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
CID 10617552
3-(methoxyamino)-1-naphthalen-1-ylpyrrolidine-2,5-dione
CID 139710361
dimethyl tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-1,8-dicarboxylate
CID 102099332
2-[9,9-bis(methoxycarbonyl)-7-(3-methoxy-3-oxopropyl)-6-oxo-7,8-dihydropyrido[1,2-a]indol-10-yl]acetic acid
CID 154722290
dimethyl 2-(2-ethoxyphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
CID 134949174
methyl 2-(2-cyanoethyl)-9-methyl-1-oxo-3,4-dihydrocarbazole-2-carboxylate
CID 11324349
(13S,15S,19S)-15-ethyl-13-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one
CID 10063993

Frequently Asked Questions

What is the IUPAC name of methyl (5R,8S)-5-ethyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate?
The IUPAC name of methyl (5R,8S)-5-ethyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate (CID 122368129) is methyl (5R,8S)-5-ethyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate.
What is the SMILES notation for methyl (5R,8S)-5-ethyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate?
The canonical SMILES for methyl (5R,8S)-5-ethyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate is CC[C@]12CCC(=O)n3c1c(c1ccccc13)[C@@](NOC)(C(=O)OC)C(=O)C2.
What is the InChIKey of methyl (5R,8S)-5-ethyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate?
The InChIKey is GCZRXFSBSUZZNE-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-4-19-10-9-15(24)22-13-8-6-5-7-12(13)16(17(19)22)20(21-27-3,14(23)11-19)18(25)26-2/h5-8,21H,4,9-11H2,1-3H3/t19-,20-/m1/s1.
What are the key properties of methyl (5R,8S)-5-ethyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate?
methyl (5R,8S)-5-ethyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,8S)-5-ethyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate is sourced from PubChem (CID 122368129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).