19-methoxy-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-16-one

C20H22N2O2 — CID 146319507

IUPAC19-methoxy-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-16-one
SMILESCOC12C=CC(=O)CC1N1CCc3c([nH]c4ccccc34)C1CC2
InChIInChI=1S/C20H22N2O2/c1-24-20-9-6-13(23)12-18(20)22-11-8-15-14-4-2-3-5-16(14)21-19(15)17(22)7-10-20/h2-6,9,17-18,21H,7-8,10-12H2,1H3
InChIKeyUBKAGBVHYGKPBU-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.14
Rot. Bonds1

About 19-methoxy-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-16-one

19-methoxy-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-16-one (PubChem CID 146319507) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 19-methoxy-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-16-one.

Molecular Properties

Compound Name19-methoxy-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-16-one
PubChem CID146319507
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name19-methoxy-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-16-one
SMILESCOC12C=CC(=O)CC1N1CCc3c([nH]c4ccccc34)C1CC2
InChIInChI=1S/C20H22N2O2/c1-24-20-9-6-13(23)12-18(20)22-11-8-15-14-4-2-3-5-16(14)21-19(15)17(22)7-10-20/h2-6,9,17-18,21H,7-8,10-12H2,1H3
InChIKeyUBKAGBVHYGKPBU-UHFFFAOYSA-N
XLogP3.14
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[(4S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-4-yl]piperidine-2,6-dione
CID 11724637
(1S,14S,16S,18S)-16-methyl-18-phenyl-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8-tetraene
CID 139095869
(3R)-3-[(4S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-4-yl]-6-hydroxypiperidin-2-one
CID 10065807
methyl (1S,12R,14R,19R)-19-methoxy-16-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-12-carboxylate
CID 146319528
methyl 19-methyl-16-oxo-20-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaene-12-carboxylate
CID 146319551
ethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one
CID 142977493
(2R,5S)-5-methyl-7,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraen-6-one
CID 1403540
dimethyl 2-(1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-3-ylmethylidene)propanedioate
CID 10970571
(1R,15S,19R,20S)-19-hydroxy-15-(methoxymethyl)-1,3,11,12,18,19,20,21-octahydroyohimban-14-one
CID 15837740
(3S,12bS)-3-ethyl-3-hydroxy-1,4,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-2-one
CID 10755492
ethyl (1S,14S,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaene-17-carboxylate
CID 56953704
methyl 2-(10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)acetate
CID 3560052

Frequently Asked Questions

What is the IUPAC name of 19-methoxy-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-16-one?
The IUPAC name of 19-methoxy-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-16-one (CID 146319507) is 19-methoxy-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-16-one.
What is the SMILES notation for 19-methoxy-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-16-one?
The canonical SMILES for 19-methoxy-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-16-one is COC12C=CC(=O)CC1N1CCc3c([nH]c4ccccc34)C1CC2.
What is the InChIKey of 19-methoxy-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-16-one?
The InChIKey is UBKAGBVHYGKPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-24-20-9-6-13(23)12-18(20)22-11-8-15-14-4-2-3-5-16(14)21-19(15)17(22)7-10-20/h2-6,9,17-18,21H,7-8,10-12H2,1H3.
What are the key properties of 19-methoxy-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-16-one?
19-methoxy-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-16-one has a molecular weight of 322.41 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methoxy-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-16-one is sourced from PubChem (CID 146319507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).