N-(diaminomethylidene)-5,7-dimethyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide

C17H20N4O2 — CID 20676378

IUPACN-(diaminomethylidene)-5,7-dimethyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide
SMILESCc1cc(C)c2cc(C(=O)N=C(N)N)n3c2c1C(=O)CCCC3
InChIInChI=1S/C17H20N4O2/c1-9-7-10(2)14-13(22)5-3-4-6-21-12(8-11(9)15(14)21)16(23)20-17(18)19/h7-8H,3-6H2,1-2H3,(H4,18,19,20,23)
InChIKeySYWGZBZNUBNDEA-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.04
Rot. Bonds1

About N-(diaminomethylidene)-5,7-dimethyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide

N-(diaminomethylidene)-5,7-dimethyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide (PubChem CID 20676378) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-(diaminomethylidene)-5,7-dimethyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-5,7-dimethyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide
PubChem CID20676378
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC NameN-(diaminomethylidene)-5,7-dimethyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide
SMILESCc1cc(C)c2cc(C(=O)N=C(N)N)n3c2c1C(=O)CCCC3
InChIInChI=1S/C17H20N4O2/c1-9-7-10(2)14-13(22)5-3-4-6-21-12(8-11(9)15(14)21)16(23)20-17(18)19/h7-8H,3-6H2,1-2H3,(H4,18,19,20,23)
InChIKeySYWGZBZNUBNDEA-UHFFFAOYSA-N
XLogP2.04
TPSA103.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-5,7-dimethyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide?
The IUPAC name of N-(diaminomethylidene)-5,7-dimethyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide (CID 20676378) is N-(diaminomethylidene)-5,7-dimethyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-5,7-dimethyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-5,7-dimethyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide is Cc1cc(C)c2cc(C(=O)N=C(N)N)n3c2c1C(=O)CCCC3.
What is the InChIKey of N-(diaminomethylidene)-5,7-dimethyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide?
The InChIKey is SYWGZBZNUBNDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-9-7-10(2)14-13(22)5-3-4-6-21-12(8-11(9)15(14)21)16(23)20-17(18)19/h7-8H,3-6H2,1-2H3,(H4,18,19,20,23).
What are the key properties of N-(diaminomethylidene)-5,7-dimethyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide?
N-(diaminomethylidene)-5,7-dimethyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 2.04, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-5,7-dimethyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide is sourced from PubChem (CID 20676378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).