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

C20H22N2O3 — CID 163068172

IUPACmethyl 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
SMILESC=CC12CCN3Cc4c([nH]c5ccccc45)C(C(=O)OC)(CO1)C2C3
InChIInChI=1S/C20H22N2O3/c1-3-19-8-9-22-10-14-13-6-4-5-7-15(13)21-17(14)20(12-25-19,16(19)11-22)18(23)24-2/h3-7,16,21H,1,8-12H2,2H3
InChIKeyJWWNAZIXKUAPOM-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.37
Rot. Bonds2

About 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

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 (PubChem CID 163068172) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID163068172
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Namemethyl 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
SMILESC=CC12CCN3Cc4c([nH]c5ccccc45)C(C(=O)OC)(CO1)C2C3
InChIInChI=1S/C20H22N2O3/c1-3-19-8-9-22-10-14-13-6-4-5-7-15(13)21-17(14)20(12-25-19,16(19)11-22)18(23)24-2/h3-7,16,21H,1,8-12H2,2H3
InChIKeyJWWNAZIXKUAPOM-UHFFFAOYSA-N
XLogP2.37
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 (12S,13R)-14-ethylidene-12-(hydroxymethyl)-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate
CID 138113964
methyl (12S,13S)-12-(acetyloxymethyl)-14-ethylidene-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate
CID 162892813
methyl (1R,21S)-14-oxo-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,17-pentaene-1-carboxylate
CID 10760322
methyl (18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 146165054
methyl 5-benzyl-1,2,4a,6,7,12-hexahydroindolo[3,2-d][1]benzazepine-12b-carboxylate
CID 102466564
methyl (1S,12R,14S,15Z)-15-ethylidene-1-hydroxy-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 171669728
methyl (1S,21R)-18-tri(propan-2-yl)silyloxy-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate
CID 71768177
methyl (1S,15R,17S,18S)-17-deuterio-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 101093306
methyl (1S,2S)-16-ethylidene-2-formyl-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
CID 171904540
methyl 3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 170405802
methyl (16E)-16-ethylidene-2-(hydroxymethyl)-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
CID 134974421

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC12CCN3Cc4c([nH]c5ccccc45)C(C(=O)OC)(CO1)C2C3.
What is the InChIKey of 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?
The InChIKey is JWWNAZIXKUAPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-3-19-8-9-22-10-14-13-6-4-5-7-15(13)21-17(14)20(12-25-19,16(19)11-22)18(23)24-2/h3-7,16,21H,1,8-12H2,2H3.
What are the key properties of 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?
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 has a molecular weight of 338.41 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163068172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).