2-[[(2-bicyclo[2.2.1]heptanylamino)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)methylidene]amino]-N,N-dimethylacetamide

C18H29N7O — CID 110040994

About 2-[[(2-bicyclo[2.2.1]heptanylamino)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[(2-bicyclo[2.2.1]heptanylamino)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110040994) has the molecular formula C18H29N7O and a molecular weight of 359.48 g/mol. Its IUPAC name is 2-[[(2-bicyclo[2.2.1]heptanylamino)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[[(2-bicyclo[2.2.1]heptanylamino)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)methylidene]amino]-N,N-dimethylacetamide
• PubChem CID: 110040994
• Molecular Formula: C18H29N7O
• Molecular Weight: 359.48 g/mol
• Exact Mass: 359.24
• IUPAC Name: 2-[[(2-bicyclo[2.2.1]heptanylamino)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)methylidene]amino]-N,N-dimethylacetamide
• SMILES: CN(C)C(=O)C/N=C(/NC1CCc2ncnn2C1)NC1CC2CCC1C2
• InChI: InChI=1S/C18H29N7O/c1-24(2)17(26)9-19-18(23-15-8-12-3-4-13(15)7-12)22-14-5-6-16-20-11-21-25(16)10-14/h11-15H,3-10H2,1-2H3,(H2,19,22,23)
• InChIKey: SEHKHPWECMGVHP-UHFFFAOYSA-N
• XLogP: 0.40
• TPSA: 87.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.48
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-bicyclo[2.2.1]heptanylamino)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)methylidene]amino]-N,N-dimethylacetamide?

The IUPAC name of 2-[[(2-bicyclo[2.2.1]heptanylamino)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110040994) is 2-[[(2-bicyclo[2.2.1]heptanylamino)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)methylidene]amino]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[[(2-bicyclo[2.2.1]heptanylamino)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)methylidene]amino]-N,N-dimethylacetamide?

The canonical SMILES for 2-[[(2-bicyclo[2.2.1]heptanylamino)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(/NC1CCc2ncnn2C1)NC1CC2CCC1C2.

What is the InChIKey of 2-[[(2-bicyclo[2.2.1]heptanylamino)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)methylidene]amino]-N,N-dimethylacetamide?

The InChIKey is SEHKHPWECMGVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O/c1-24(2)17(26)9-19-18(23-15-8-12-3-4-13(15)7-12)22-14-5-6-16-20-11-21-25(16)10-14/h11-15H,3-10H2,1-2H3,(H2,19,22,23).

What are the key properties of 2-[[(2-bicyclo[2.2.1]heptanylamino)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)methylidene]amino]-N,N-dimethylacetamide?

2-[[(2-bicyclo[2.2.1]heptanylamino)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 359.48 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2-bicyclo[2.2.1]heptanylamino)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110040994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).