methyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate

C23H21NO4 — CID 147061913

IUPACmethyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate
SMILESCOC(=O)C1=CC2=C3N(CCC2OC1=O)c1ccc2ccccc2c1C3(C)C
InChIInChI=1S/C23H21NO4/c1-23(2)19-14-7-5-4-6-13(14)8-9-17(19)24-11-10-18-15(20(23)24)12-16(21(25)27-3)22(26)28-18/h4-9,12,18H,10-11H2,1-3H3
InChIKeyBDIKVEFATOVGOT-UHFFFAOYSA-N
MW375.42 g/mol
LogP3.62
Rot. Bonds1

About methyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate

methyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate (PubChem CID 147061913) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is methyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate.

Molecular Properties

Compound Namemethyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate
PubChem CID147061913
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Namemethyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate
SMILESCOC(=O)C1=CC2=C3N(CCC2OC1=O)c1ccc2ccccc2c1C3(C)C
InChIInChI=1S/C23H21NO4/c1-23(2)19-14-7-5-4-6-13(14)8-9-17(19)24-11-10-18-15(20(23)24)12-16(21(25)27-3)22(26)28-18/h4-9,12,18H,10-11H2,1-3H3
InChIKeyBDIKVEFATOVGOT-UHFFFAOYSA-N
XLogP3.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate?
The IUPAC name of methyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate (CID 147061913) is methyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate.
What is the SMILES notation for methyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate?
The canonical SMILES for methyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate is COC(=O)C1=CC2=C3N(CCC2OC1=O)c1ccc2ccccc2c1C3(C)C.
What is the InChIKey of methyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate?
The InChIKey is BDIKVEFATOVGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4/c1-23(2)19-14-7-5-4-6-13(14)8-9-17(19)24-11-10-18-15(20(23)24)12-16(21(25)27-3)22(26)28-18/h4-9,12,18H,10-11H2,1-3H3.
What are the key properties of methyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate?
methyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate is sourced from PubChem (CID 147061913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).