methyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate

C19H19NO4 — CID 138569643

IUPACmethyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate
SMILESCOC(=O)C1=CC2=C3N(CCC2OC1=O)c1ccccc1C3(C)C
InChIInChI=1S/C19H19NO4/c1-19(2)13-6-4-5-7-14(13)20-9-8-15-11(16(19)20)10-12(17(21)23-3)18(22)24-15/h4-7,10,15H,8-9H2,1-3H3
InChIKeyRENYLMKNKTUBCL-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.47
Rot. Bonds1

About methyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate

methyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate (PubChem CID 138569643) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is methyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate.

Molecular Properties

Compound Namemethyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate
PubChem CID138569643
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namemethyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate
SMILESCOC(=O)C1=CC2=C3N(CCC2OC1=O)c1ccccc1C3(C)C
InChIInChI=1S/C19H19NO4/c1-19(2)13-6-4-5-7-14(13)20-9-8-15-11(16(19)20)10-12(17(21)23-3)18(22)24-15/h4-7,10,15H,8-9H2,1-3H3
InChIKeyRENYLMKNKTUBCL-UHFFFAOYSA-N
XLogP2.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate?
The IUPAC name of methyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate (CID 138569643) is methyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate.
What is the SMILES notation for methyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate?
The canonical SMILES for methyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate is COC(=O)C1=CC2=C3N(CCC2OC1=O)c1ccccc1C3(C)C.
What is the InChIKey of methyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate?
The InChIKey is RENYLMKNKTUBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-19(2)13-6-4-5-7-14(13)20-9-8-15-11(16(19)20)10-12(17(21)23-3)18(22)24-15/h4-7,10,15H,8-9H2,1-3H3.
What are the key properties of methyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate?
methyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate has a molecular weight of 325.36 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate is sourced from PubChem (CID 138569643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).