methyl (2R,6S,7S,12S)-3-methyl-3-oxido-10-oxa-14-aza-3-azoniapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate

C20H24N2O4 — CID 163186824

IUPACmethyl (2R,6S,7S,12S)-3-methyl-3-oxido-10-oxa-14-aza-3-azoniapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate
SMILESCOC(=O)[C@@]12COCC[C@H]3[C@@H]1CC[N+](C)([O-])[C@H]3c1c2[nH]c2ccccc12
InChIInChI=1S/C20H24N2O4/c1-22(24)9-7-14-12-8-10-26-11-20(14,19(23)25-2)18-16(17(12)22)13-5-3-4-6-15(13)21-18/h3-6,12,14,17,21H,7-11H2,1-2H3/t12-,14-,17+,20-,22?/m0/s1
InChIKeyOSMMAUUKWDERDD-CUOBZRHHSA-N
MW356.42 g/mol
LogP2.63
Rot. Bonds1

About methyl (2R,6S,7S,12S)-3-methyl-3-oxido-10-oxa-14-aza-3-azoniapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate

methyl (2R,6S,7S,12S)-3-methyl-3-oxido-10-oxa-14-aza-3-azoniapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate (PubChem CID 163186824) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is methyl (2R,6S,7S,12S)-3-methyl-3-oxido-10-oxa-14-aza-3-azoniapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate.

Molecular Properties

Compound Namemethyl (2R,6S,7S,12S)-3-methyl-3-oxido-10-oxa-14-aza-3-azoniapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate
PubChem CID163186824
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Namemethyl (2R,6S,7S,12S)-3-methyl-3-oxido-10-oxa-14-aza-3-azoniapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate
SMILESCOC(=O)[C@@]12COCC[C@H]3[C@@H]1CC[N+](C)([O-])[C@H]3c1c2[nH]c2ccccc12
InChIInChI=1S/C20H24N2O4/c1-22(24)9-7-14-12-8-10-26-11-20(14,19(23)25-2)18-16(17(12)22)13-5-3-4-6-15(13)21-18/h3-6,12,14,17,21H,7-11H2,1-2H3/t12-,14-,17+,20-,22?/m0/s1
InChIKeyOSMMAUUKWDERDD-CUOBZRHHSA-N
XLogP2.63
TPSA74.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl (2R,6S,7S,12S)-3-methyl-3-oxido-10-oxa-14-aza-3-azoniapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate with MolForge

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Related Compounds

methyl 10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate
CID 75070290
methyl 3-methyl-10-oxa-3,20-diazapentacyclo[11.7.0.02,7.06,12.014,19]icosa-1(13),14,16,18-tetraene-12-carboxylate
CID 162991556
methyl (2R,3R,9R,10R,13R)-10-hydroxy-11-oxa-6,15-diazahexacyclo[12.7.0.02,6.03,10.09,13.016,21]henicosa-1(14),16,18,20-tetraene-13-carboxylate
CID 177410593
methyl (2R,6S,7S,12S)-3-[[2-[(2S)-2-[(4S)-3-ethylidenepiperidin-4-yl]-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1H-indol-3-yl]methyl]-10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate
CID 163035782
methyl 3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylate
CID 116930240
methyl (12S,13R)-14-ethylidene-12-(hydroxymethyl)-1-oxido-10-aza-1-azoniatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate
CID 129316528
methyl (1S,15R,17S,18S)-17-ethyl-11-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 102239681
methyl (4aS,5S)-5-(1H-indol-2-yl)-2,3,4,4a,6,8-hexahydro-1H-oxepino[4,5-c]pyridine-5-carboxylate
CID 14706149
methyl 19-oxo-10,16-diazapentacyclo[11.5.1.02,16.03,11.04,9]nonadeca-3(11),4,6,8-tetraene-12-carboxylate
CID 74348300
dimethyl 5,6,7,12-tetrahydroindolo[3,2-c]carbazole-6,7-dicarboxylate
CID 100955123
methyl 15-ethenyl-16-oxa-3,12-diazapentacyclo[10.5.2.02,10.04,9.015,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 163068172
(1R,12S)-16-ethyl-15-methyl-11-methylidene-15-oxido-9-aza-15-azoniatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene
CID 21123692

Frequently Asked Questions

What is the IUPAC name of methyl (2R,6S,7S,12S)-3-methyl-3-oxido-10-oxa-14-aza-3-azoniapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate?
The IUPAC name of methyl (2R,6S,7S,12S)-3-methyl-3-oxido-10-oxa-14-aza-3-azoniapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate (CID 163186824) is methyl (2R,6S,7S,12S)-3-methyl-3-oxido-10-oxa-14-aza-3-azoniapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate.
What is the SMILES notation for methyl (2R,6S,7S,12S)-3-methyl-3-oxido-10-oxa-14-aza-3-azoniapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate?
The canonical SMILES for methyl (2R,6S,7S,12S)-3-methyl-3-oxido-10-oxa-14-aza-3-azoniapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate is COC(=O)[C@@]12COCC[C@H]3[C@@H]1CC[N+](C)([O-])[C@H]3c1c2[nH]c2ccccc12.
What is the InChIKey of methyl (2R,6S,7S,12S)-3-methyl-3-oxido-10-oxa-14-aza-3-azoniapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate?
The InChIKey is OSMMAUUKWDERDD-CUOBZRHHSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-22(24)9-7-14-12-8-10-26-11-20(14,19(23)25-2)18-16(17(12)22)13-5-3-4-6-15(13)21-18/h3-6,12,14,17,21H,7-11H2,1-2H3/t12-,14-,17+,20-,22?/m0/s1.
What are the key properties of methyl (2R,6S,7S,12S)-3-methyl-3-oxido-10-oxa-14-aza-3-azoniapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate?
methyl (2R,6S,7S,12S)-3-methyl-3-oxido-10-oxa-14-aza-3-azoniapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,6S,7S,12S)-3-methyl-3-oxido-10-oxa-14-aza-3-azoniapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate is sourced from PubChem (CID 163186824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).