(4R,6S)-12-propyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene

C₁₂H₁₉N₃ — CID 155069931

About (4R,6S)-12-propyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene

(4R,6S)-12-propyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene (PubChem CID 155069931) has the molecular formula C₁₂H₁₉N₃ and a molecular weight of 205.30 g/mol. Its IUPAC name is (4R,6S)-12-propyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene.

Molecular Properties

• Compound Name: (4R,6S)-12-propyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
• PubChem CID: 155069931
• Molecular Formula: C₁₂H₁₉N₃
• Molecular Weight: 205.30 g/mol
• Exact Mass: 205.16
• IUPAC Name: (4R,6S)-12-propyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
• SMILES: CCCn1nnc2c1CC[C@@H]1C[C@@H]1CC2
• InChI: InChI=1S/C12H19N3/c1-2-7-15-12-6-4-10-8-9(10)3-5-11(12)13-14-15/h9-10H,2-8H2,1H3/t9-,10+/m0/s1
• InChIKey: SHXJNSQBCGKJKS-VHSXEESVSA-N
• XLogP: 2.20
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	205.30
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-12-propyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?

The IUPAC name of (4R,6S)-12-propyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene (CID 155069931) is (4R,6S)-12-propyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene.

What is the SMILES notation for (4R,6S)-12-propyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?

The canonical SMILES for (4R,6S)-12-propyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene is CCCn1nnc2c1CC[C@@H]1C[C@@H]1CC2.

What is the InChIKey of (4R,6S)-12-propyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?

The InChIKey is SHXJNSQBCGKJKS-VHSXEESVSA-N. The full InChI is InChI=1S/C12H19N3/c1-2-7-15-12-6-4-10-8-9(10)3-5-11(12)13-14-15/h9-10H,2-8H2,1H3/t9-,10+/m0/s1.

What are the key properties of (4R,6S)-12-propyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?

(4R,6S)-12-propyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene has a molecular weight of 205.30 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S)-12-propyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene is sourced from PubChem (CID 155069931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155069931 — identifiers, structure, computed properties (public domain)

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