[14-methyl-13-[(E)-3-oxobut-1-enyl]-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate

C24H26N2O3 — CID 167996162

IUPAC[14-methyl-13-[(E)-3-oxobut-1-enyl]-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
SMILESCC(=O)/C=C/C1C2CC3C4=Nc5ccccc5C45CC(C2C5OC(C)=O)N3C1C
InChIInChI=1S/C24H26N2O3/c1-12(27)8-9-15-13(2)26-19-10-16(15)21-20(26)11-24(23(21)29-14(3)28)17-6-4-5-7-18(17)25-22(19)24/h4-9,13,15-16,19-21,23H,10-11H2,1-3H3/b9-8+
InChIKeyCTZIRFIBRQILGQ-CMDGGOBGSA-N
MW390.48 g/mol
LogP3.20
Rot. Bonds3

About [14-methyl-13-[(E)-3-oxobut-1-enyl]-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate

[14-methyl-13-[(E)-3-oxobut-1-enyl]-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate (PubChem CID 167996162) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is [14-methyl-13-[(E)-3-oxobut-1-enyl]-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate.

Molecular Properties

Compound Name[14-methyl-13-[(E)-3-oxobut-1-enyl]-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
PubChem CID167996162
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name[14-methyl-13-[(E)-3-oxobut-1-enyl]-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
SMILESCC(=O)/C=C/C1C2CC3C4=Nc5ccccc5C45CC(C2C5OC(C)=O)N3C1C
InChIInChI=1S/C24H26N2O3/c1-12(27)8-9-15-13(2)26-19-10-16(15)21-20(26)11-24(23(21)29-14(3)28)17-6-4-5-7-18(17)25-22(19)24/h4-9,13,15-16,19-21,23H,10-11H2,1-3H3/b9-8+
InChIKeyCTZIRFIBRQILGQ-CMDGGOBGSA-N
XLogP3.20
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [14-methyl-13-[(E)-3-oxobut-1-enyl]-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [14-methyl-13-[(E)-3-oxobut-1-enyl]-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate?
The IUPAC name of [14-methyl-13-[(E)-3-oxobut-1-enyl]-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate (CID 167996162) is [14-methyl-13-[(E)-3-oxobut-1-enyl]-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate.
What is the SMILES notation for [14-methyl-13-[(E)-3-oxobut-1-enyl]-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate?
The canonical SMILES for [14-methyl-13-[(E)-3-oxobut-1-enyl]-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate is CC(=O)/C=C/C1C2CC3C4=Nc5ccccc5C45CC(C2C5OC(C)=O)N3C1C.
What is the InChIKey of [14-methyl-13-[(E)-3-oxobut-1-enyl]-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate?
The InChIKey is CTZIRFIBRQILGQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-12(27)8-9-15-13(2)26-19-10-16(15)21-20(26)11-24(23(21)29-14(3)28)17-6-4-5-7-18(17)25-22(19)24/h4-9,13,15-16,19-21,23H,10-11H2,1-3H3/b9-8+.
What are the key properties of [14-methyl-13-[(E)-3-oxobut-1-enyl]-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate?
[14-methyl-13-[(E)-3-oxobut-1-enyl]-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate has a molecular weight of 390.48 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [14-methyl-13-[(E)-3-oxobut-1-enyl]-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate is sourced from PubChem (CID 167996162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).