N-(diaminomethylidene)-5,11-dimethyl-9-oxo-1,11-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide

C16H19N5O2 — CID 20676380

IUPACN-(diaminomethylidene)-5,11-dimethyl-9-oxo-1,11-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide
SMILESCc1ccc2c3c1cc(C(=O)N=C(N)N)n3CCN(C)CC2=O
InChIInChI=1S/C16H19N5O2/c1-9-3-4-10-13(22)8-20(2)5-6-21-12(7-11(9)14(10)21)15(23)19-16(17)18/h3-4,7H,5-6,8H2,1-2H3,(H4,17,18,19,23)
InChIKeyUYJDXBYQQMSAGT-UHFFFAOYSA-N
MW313.36 g/mol
LogP0.49
Rot. Bonds1

About N-(diaminomethylidene)-5,11-dimethyl-9-oxo-1,11-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide

N-(diaminomethylidene)-5,11-dimethyl-9-oxo-1,11-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide (PubChem CID 20676380) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-(diaminomethylidene)-5,11-dimethyl-9-oxo-1,11-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-5,11-dimethyl-9-oxo-1,11-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide
PubChem CID20676380
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC NameN-(diaminomethylidene)-5,11-dimethyl-9-oxo-1,11-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide
SMILESCc1ccc2c3c1cc(C(=O)N=C(N)N)n3CCN(C)CC2=O
InChIInChI=1S/C16H19N5O2/c1-9-3-4-10-13(22)8-20(2)5-6-21-12(7-11(9)14(10)21)15(23)19-16(17)18/h3-4,7H,5-6,8H2,1-2H3,(H4,17,18,19,23)
InChIKeyUYJDXBYQQMSAGT-UHFFFAOYSA-N
XLogP0.49
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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N-(diaminomethylidene)-6-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
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CID 15432801
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CID 20676360
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N-(diaminomethylidene)-1-[2-(dimethylamino)ethyl]indole-2-carboxamide
CID 15290301
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CID 67961435

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-5,11-dimethyl-9-oxo-1,11-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide?
The IUPAC name of N-(diaminomethylidene)-5,11-dimethyl-9-oxo-1,11-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide (CID 20676380) is N-(diaminomethylidene)-5,11-dimethyl-9-oxo-1,11-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-5,11-dimethyl-9-oxo-1,11-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-5,11-dimethyl-9-oxo-1,11-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide is Cc1ccc2c3c1cc(C(=O)N=C(N)N)n3CCN(C)CC2=O.
What is the InChIKey of N-(diaminomethylidene)-5,11-dimethyl-9-oxo-1,11-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide?
The InChIKey is UYJDXBYQQMSAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-9-3-4-10-13(22)8-20(2)5-6-21-12(7-11(9)14(10)21)15(23)19-16(17)18/h3-4,7H,5-6,8H2,1-2H3,(H4,17,18,19,23).
What are the key properties of N-(diaminomethylidene)-5,11-dimethyl-9-oxo-1,11-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide?
N-(diaminomethylidene)-5,11-dimethyl-9-oxo-1,11-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide has a molecular weight of 313.36 g/mol, XLogP of 0.49, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-5,11-dimethyl-9-oxo-1,11-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide is sourced from PubChem (CID 20676380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).