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

C12H19N3 — CID 155069931

IUPAC(4R,6S)-12-propyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
SMILESCCCn1nnc2c1CC[C@@H]1C[C@@H]1CC2
InChIInChI=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
InChIKeySHXJNSQBCGKJKS-VHSXEESVSA-N
MW205.30 g/mol
LogP2.20
Rot. Bonds2

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 CID155069931
Molecular FormulaC12H19N3
Molecular Weight205.30 g/mol
Exact Mass205.16
IUPAC Name(4R,6S)-12-propyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
SMILESCCCn1nnc2c1CC[C@@H]1C[C@@H]1CC2
InChIInChI=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
InChIKeySHXJNSQBCGKJKS-VHSXEESVSA-N
XLogP2.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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).