N-(pyridin-3-ylmethylideneamino)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C14H13N7 — CID 2815126

IUPACN-(pyridin-3-ylmethylideneamino)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESC(=NNc1c2c(nc3ncnn13)CCC2)c1cccnc1
InChIInChI=1S/C14H13N7/c1-4-11-12(5-1)19-14-16-9-18-21(14)13(11)20-17-8-10-3-2-6-15-7-10/h2-3,6-9,20H,1,4-5H2
InChIKeyJQYYHDZIYIPTDM-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.45
Rot. Bonds3

About N-(pyridin-3-ylmethylideneamino)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

N-(pyridin-3-ylmethylideneamino)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 2815126) has the molecular formula C14H13N7 and a molecular weight of 279.31 g/mol. Its IUPAC name is N-(pyridin-3-ylmethylideneamino)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound NameN-(pyridin-3-ylmethylideneamino)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID2815126
Molecular FormulaC14H13N7
Molecular Weight279.31 g/mol
Exact Mass279.12
IUPAC NameN-(pyridin-3-ylmethylideneamino)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESC(=NNc1c2c(nc3ncnn13)CCC2)c1cccnc1
InChIInChI=1S/C14H13N7/c1-4-11-12(5-1)19-14-16-9-18-21(14)13(11)20-17-8-10-3-2-6-15-7-10/h2-3,6-9,20H,1,4-5H2
InChIKeyJQYYHDZIYIPTDM-UHFFFAOYSA-N
XLogP1.45
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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R121919
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CID 4879
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CID 741597
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CID 6918710
3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 10042950
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CID 10249180

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethylideneamino)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of N-(pyridin-3-ylmethylideneamino)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 2815126) is N-(pyridin-3-ylmethylideneamino)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for N-(pyridin-3-ylmethylideneamino)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for N-(pyridin-3-ylmethylideneamino)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is C(=NNc1c2c(nc3ncnn13)CCC2)c1cccnc1.
What is the InChIKey of N-(pyridin-3-ylmethylideneamino)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is JQYYHDZIYIPTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7/c1-4-11-12(5-1)19-14-16-9-18-21(14)13(11)20-17-8-10-3-2-6-15-7-10/h2-3,6-9,20H,1,4-5H2.
What are the key properties of N-(pyridin-3-ylmethylideneamino)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
N-(pyridin-3-ylmethylideneamino)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 279.31 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethylideneamino)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 2815126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).