[(4R,6S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanol

C12H19N3O — CID 126546233

IUPAC[(4R,6S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanol
SMILESCCn1nnc2c1CC[C@H]1C(CO)[C@H]1CC2
InChIInChI=1S/C12H19N3O/c1-2-15-12-6-4-9-8(10(9)7-16)3-5-11(12)13-14-15/h8-10,16H,2-7H2,1H3/t8-,9+,10?/m0/s1
InChIKeyIOAGZDJJRIOIJI-QIIDTADFSA-N
MW221.30 g/mol
LogP1.03
Rot. Bonds2

About [(4R,6S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanol

[(4R,6S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanol (PubChem CID 126546233) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is [(4R,6S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanol.

Molecular Properties

Compound Name[(4R,6S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanol
PubChem CID126546233
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name[(4R,6S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanol
SMILESCCn1nnc2c1CC[C@H]1C(CO)[C@H]1CC2
InChIInChI=1S/C12H19N3O/c1-2-15-12-6-4-9-8(10(9)7-16)3-5-11(12)13-14-15/h8-10,16H,2-7H2,1H3/t8-,9+,10?/m0/s1
InChIKeyIOAGZDJJRIOIJI-QIIDTADFSA-N
XLogP1.03
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4R,6S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4R,6S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanol?
The IUPAC name of [(4R,6S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanol (CID 126546233) is [(4R,6S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanol.
What is the SMILES notation for [(4R,6S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanol?
The canonical SMILES for [(4R,6S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanol is CCn1nnc2c1CC[C@H]1C(CO)[C@H]1CC2.
What is the InChIKey of [(4R,6S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanol?
The InChIKey is IOAGZDJJRIOIJI-QIIDTADFSA-N. The full InChI is InChI=1S/C12H19N3O/c1-2-15-12-6-4-9-8(10(9)7-16)3-5-11(12)13-14-15/h8-10,16H,2-7H2,1H3/t8-,9+,10?/m0/s1.
What are the key properties of [(4R,6S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanol?
[(4R,6S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanol has a molecular weight of 221.30 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanol is sourced from PubChem (CID 126546233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).