12-[(2S)-3,4-dimethylpent-4-en-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C14H17N5 — CID 166967961

IUPAC12-[(2S)-3,4-dimethylpent-4-en-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESC=C(C)C(C)[C@H](C)c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C14H17N5/c1-8(2)9(3)10(4)14-18-17-12-7-16-13-11(19(12)14)5-6-15-13/h5-7,9-10,15H,1H2,2-4H3/t9?,10-/m0/s1
InChIKeyWLHBAHDJFLHKMD-AXDSSHIGSA-N
MW255.32 g/mol
LogP2.92
Rot. Bonds3

About 12-[(2S)-3,4-dimethylpent-4-en-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

12-[(2S)-3,4-dimethylpent-4-en-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 166967961) has the molecular formula C14H17N5 and a molecular weight of 255.32 g/mol. Its IUPAC name is 12-[(2S)-3,4-dimethylpent-4-en-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name12-[(2S)-3,4-dimethylpent-4-en-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID166967961
Molecular FormulaC14H17N5
Molecular Weight255.32 g/mol
Exact Mass255.15
IUPAC Name12-[(2S)-3,4-dimethylpent-4-en-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESC=C(C)C(C)[C@H](C)c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C14H17N5/c1-8(2)9(3)10(4)14-18-17-12-7-16-13-11(19(12)14)5-6-15-13/h5-7,9-10,15H,1H2,2-4H3/t9?,10-/m0/s1
InChIKeyWLHBAHDJFLHKMD-AXDSSHIGSA-N
XLogP2.92
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 12-[(2S)-3,4-dimethylpent-4-en-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[(2S)-3,4-dimethylpent-4-en-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 12-[(2S)-3,4-dimethylpent-4-en-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 166967961) is 12-[(2S)-3,4-dimethylpent-4-en-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 12-[(2S)-3,4-dimethylpent-4-en-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 12-[(2S)-3,4-dimethylpent-4-en-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is C=C(C)C(C)[C@H](C)c1nnc2cnc3[nH]ccc3n12.
What is the InChIKey of 12-[(2S)-3,4-dimethylpent-4-en-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is WLHBAHDJFLHKMD-AXDSSHIGSA-N. The full InChI is InChI=1S/C14H17N5/c1-8(2)9(3)10(4)14-18-17-12-7-16-13-11(19(12)14)5-6-15-13/h5-7,9-10,15H,1H2,2-4H3/t9?,10-/m0/s1.
What are the key properties of 12-[(2S)-3,4-dimethylpent-4-en-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
12-[(2S)-3,4-dimethylpent-4-en-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 255.32 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(2S)-3,4-dimethylpent-4-en-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 166967961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).