7-[(3aS,4R,6S,6aS)-4-ethyl-4-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C16H19N5O3 — CID 158960252

About 7-[(3aS,4R,6S,6aS)-4-ethyl-4-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

7-[(3aS,4R,6S,6aS)-4-ethyl-4-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 158960252) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 7-[(3aS,4R,6S,6aS)-4-ethyl-4-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

• Compound Name: 7-[(3aS,4R,6S,6aS)-4-ethyl-4-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 158960252
• Molecular Formula: C16H19N5O3
• Molecular Weight: 329.36 g/mol
• Exact Mass: 329.15
• IUPAC Name: 7-[(3aS,4R,6S,6aS)-4-ethyl-4-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• SMILES: [C-]#[N+][C@]1(CC)O[C@@H](c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C16H19N5O3/c1-5-16(18-4)13-12(22-15(2,3)24-13)11(23-16)9-6-7-10-14(17)19-8-20-21(9)10/h6-8,11-13H,5H2,1-3H3,(H2,17,19,20)/t11-,12-,13-,16+/m0/s1
• InChIKey: UPRARQJWSRQEIZ-WFGGJUAMSA-N
• XLogP: 1.93
• TPSA: 88.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.36
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4R,6S,6aS)-4-ethyl-4-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The IUPAC name of 7-[(3aS,4R,6S,6aS)-4-ethyl-4-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 158960252) is 7-[(3aS,4R,6S,6aS)-4-ethyl-4-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

What is the SMILES notation for 7-[(3aS,4R,6S,6aS)-4-ethyl-4-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The canonical SMILES for 7-[(3aS,4R,6S,6aS)-4-ethyl-4-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is [C-]#[N+][C@]1(CC)O[C@@H](c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21.

What is the InChIKey of 7-[(3aS,4R,6S,6aS)-4-ethyl-4-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The InChIKey is UPRARQJWSRQEIZ-WFGGJUAMSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-5-16(18-4)13-12(22-15(2,3)24-13)11(23-16)9-6-7-10-14(17)19-8-20-21(9)10/h6-8,11-13H,5H2,1-3H3,(H2,17,19,20)/t11-,12-,13-,16+/m0/s1.

What are the key properties of 7-[(3aS,4R,6S,6aS)-4-ethyl-4-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

7-[(3aS,4R,6S,6aS)-4-ethyl-4-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 329.36 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3aS,4R,6S,6aS)-4-ethyl-4-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 158960252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).