1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate

C25H24N2O3 — CID 158865049

IUPAC1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1cn2c3c(cccc13)CCC2.c1cc2c3c(c1)ccn3CCC2
InChIInChI=1S/C14H13NO3.C11H11N/c1-18-14(17)13(16)11-8-15-7-3-5-9-4-2-6-10(11)12(9)15;1-3-9-5-2-7-12-8-6-10(4-1)11(9)12/h2,4,6,8H,3,5,7H2,1H3;1,3-4,6,8H,2,5,7H2
InChIKeyJBCVDAIGIWRXCQ-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.53
Rot. Bonds2

About 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate

1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate (PubChem CID 158865049) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate.

Molecular Properties

Compound Name1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate
PubChem CID158865049
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1cn2c3c(cccc13)CCC2.c1cc2c3c(c1)ccn3CCC2
InChIInChI=1S/C14H13NO3.C11H11N/c1-18-14(17)13(16)11-8-15-7-3-5-9-4-2-6-10(11)12(9)15;1-3-9-5-2-7-12-8-6-10(4-1)11(9)12/h2,4,6,8H,3,5,7H2,1H3;1,3-4,6,8H,2,5,7H2
InChIKeyJBCVDAIGIWRXCQ-UHFFFAOYSA-N
XLogP4.53
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate?
The IUPAC name of 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate (CID 158865049) is 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate.
What is the SMILES notation for 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate?
The canonical SMILES for 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate is COC(=O)C(=O)c1cn2c3c(cccc13)CCC2.c1cc2c3c(c1)ccn3CCC2.
What is the InChIKey of 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate?
The InChIKey is JBCVDAIGIWRXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3.C11H11N/c1-18-14(17)13(16)11-8-15-7-3-5-9-4-2-6-10(11)12(9)15;1-3-9-5-2-7-12-8-6-10(4-1)11(9)12/h2,4,6,8H,3,5,7H2,1H3;1,3-4,6,8H,2,5,7H2.
What are the key properties of 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate?
1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate has a molecular weight of 400.48 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate is sourced from PubChem (CID 158865049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).