methyl (15E)-5-methoxy-11-methyl-15-(2-oxoethylidene)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-2-carboxylate

C19H21NO5 — CID 23424175

IUPACmethyl (15E)-5-methoxy-11-methyl-15-(2-oxoethylidene)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-2-carboxylate
SMILESCOC(=O)C1Oc2c(OC)ccc3c2C12CCN(C)C(C3)/C2=C/C=O
InChIInChI=1S/C19H21NO5/c1-20-8-7-19-12(6-9-21)13(20)10-11-4-5-14(23-2)16(15(11)19)25-17(19)18(22)24-3/h4-6,9,13,17H,7-8,10H2,1-3H3/b12-6-
InChIKeyUTJJJUZXDJJYQI-SDQBBNPISA-N
MW343.38 g/mol
LogP1.25
Rot. Bonds3

About methyl (15E)-5-methoxy-11-methyl-15-(2-oxoethylidene)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-2-carboxylate

methyl (15E)-5-methoxy-11-methyl-15-(2-oxoethylidene)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-2-carboxylate (PubChem CID 23424175) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl (15E)-5-methoxy-11-methyl-15-(2-oxoethylidene)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-2-carboxylate.

Molecular Properties

Compound Namemethyl (15E)-5-methoxy-11-methyl-15-(2-oxoethylidene)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-2-carboxylate
PubChem CID23424175
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Namemethyl (15E)-5-methoxy-11-methyl-15-(2-oxoethylidene)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-2-carboxylate
SMILESCOC(=O)C1Oc2c(OC)ccc3c2C12CCN(C)C(C3)/C2=C/C=O
InChIInChI=1S/C19H21NO5/c1-20-8-7-19-12(6-9-21)13(20)10-11-4-5-14(23-2)16(15(11)19)25-17(19)18(22)24-3/h4-6,9,13,17H,7-8,10H2,1-3H3/b12-6-
InChIKeyUTJJJUZXDJJYQI-SDQBBNPISA-N
XLogP1.25
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (15E)-5-methoxy-11-methyl-15-(2-oxoethylidene)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-2-carboxylate with MolForge

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Related Compounds

(4S,7aS,12bR)-9-methoxy-3-methyl-1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 53497301
(4S,7aR,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 98105636
7,9-dimethoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 73072592
(4R,7aR,12bS)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 131706816
(Z)-4-hydroxy-1-[(2R,10R)-5-methoxy-11-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]but-2-en-1-one
CID 144941783
(4S,7aS)-7,9-dimethoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 126538588
5,9-dimethoxy-16-methyl-7-oxa-16-azapentacyclo[10.6.1.01,6.02,15.08,19]nonadeca-2,4,8,10,12(19)-pentaene
CID 123548718
[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy-tert-butyl-dimethylsilane
CID 101055840
methyl (4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7a-carboxylate
CID 124902229
(4R,7aR,12bS)-9-butoxy-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 118087517
3-(2-chloroethyl)-7,9-dimethoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 3985043
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;acetic acid
CID 23616866

Frequently Asked Questions

What is the IUPAC name of methyl (15E)-5-methoxy-11-methyl-15-(2-oxoethylidene)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-2-carboxylate?
The IUPAC name of methyl (15E)-5-methoxy-11-methyl-15-(2-oxoethylidene)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-2-carboxylate (CID 23424175) is methyl (15E)-5-methoxy-11-methyl-15-(2-oxoethylidene)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-2-carboxylate.
What is the SMILES notation for methyl (15E)-5-methoxy-11-methyl-15-(2-oxoethylidene)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-2-carboxylate?
The canonical SMILES for methyl (15E)-5-methoxy-11-methyl-15-(2-oxoethylidene)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-2-carboxylate is COC(=O)C1Oc2c(OC)ccc3c2C12CCN(C)C(C3)/C2=C/C=O.
What is the InChIKey of methyl (15E)-5-methoxy-11-methyl-15-(2-oxoethylidene)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-2-carboxylate?
The InChIKey is UTJJJUZXDJJYQI-SDQBBNPISA-N. The full InChI is InChI=1S/C19H21NO5/c1-20-8-7-19-12(6-9-21)13(20)10-11-4-5-14(23-2)16(15(11)19)25-17(19)18(22)24-3/h4-6,9,13,17H,7-8,10H2,1-3H3/b12-6-.
What are the key properties of methyl (15E)-5-methoxy-11-methyl-15-(2-oxoethylidene)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-2-carboxylate?
methyl (15E)-5-methoxy-11-methyl-15-(2-oxoethylidene)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-2-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (15E)-5-methoxy-11-methyl-15-(2-oxoethylidene)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-2-carboxylate is sourced from PubChem (CID 23424175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).