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

C21H22N2O4 — CID 146319551

IUPACmethyl 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
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)C2COC3(C)C=CC(=O)CC3N12
InChIInChI=1S/C21H22N2O4/c1-21-8-7-12(24)9-18(21)23-16(20(25)26-2)10-14-13-5-3-4-6-15(13)22-19(14)17(23)11-27-21/h3-8,16-18,22H,9-11H2,1-2H3
InChIKeyUCYKXJZNUJTFLL-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.30
Rot. Bonds1

About 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

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 (PubChem CID 146319551) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID146319551
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namemethyl 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
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)C2COC3(C)C=CC(=O)CC3N12
InChIInChI=1S/C21H22N2O4/c1-21-8-7-12(24)9-18(21)23-16(20(25)26-2)10-14-13-5-3-4-6-15(13)22-19(14)17(23)11-27-21/h3-8,16-18,22H,9-11H2,1-2H3
InChIKeyUCYKXJZNUJTFLL-UHFFFAOYSA-N
XLogP2.30
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 (4S,6S,12bR)-2-oxo-4-propan-2-yl-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine-6-carboxylate
CID 15011796
methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 141093610
methyl 2-acetyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3772563
ethyl (2R,7S)-4,4-dimethyl-5-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-7-carboxylate
CID 23253368
methyl (1S,12S)-14-oxo-15-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaene-12-carboxylate
CID 15433062
methyl (1S,12S,15S,20R)-20-methyl-14-oxo-3,13,19-triazapentacyclo[11.8.0.02,10.04,9.015,19]henicosa-2(10),4,6,8-tetraene-12-carboxylate
CID 10429044
methyl (2S,4S,6S,12bS)-4-(4-chloro-3-fluorophenyl)-2-(propan-2-ylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 25389770
methyl (2R,4S,6S,12bR)-4-phenyl-2-(thiophen-2-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 25389838
methyl (2R,4S,6S,12bR)-4-(4-fluorophenyl)-2-(2-hydroxyethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 25389956
methyl (2S,3S,6S,12bS)-3-ethyl-2-(3-methoxy-3-oxoprop-1-en-2-yl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 163185029
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1Cc2c([nH]c3ccccc23)C2COC3(C)C=CC(=O)CC3N12.
What is the InChIKey of 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?
The InChIKey is UCYKXJZNUJTFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-21-8-7-12(24)9-18(21)23-16(20(25)26-2)10-14-13-5-3-4-6-15(13)22-19(14)17(23)11-27-21/h3-8,16-18,22H,9-11H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 366.42 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146319551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).