12-[(3R,4S)-4-ethenylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C15H17N5 — CID 163995023

IUPAC12-[(3R,4S)-4-ethenylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESC=C[C@@H]1CCNC[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C15H17N5/c1-2-10-3-5-16-9-12(10)15-19-8-11-7-18-14-13(20(11)15)4-6-17-14/h2,4,6-8,10,12,16-17H,1,3,5,9H2/t10-,12+/m1/s1
InChIKeyUDXZVMVHKZLMSJ-PWSUYJOCSA-N
MW267.34 g/mol
LogP2.09
Rot. Bonds2

About 12-[(3R,4S)-4-ethenylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

12-[(3R,4S)-4-ethenylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 163995023) has the molecular formula C15H17N5 and a molecular weight of 267.34 g/mol. Its IUPAC name is 12-[(3R,4S)-4-ethenylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name12-[(3R,4S)-4-ethenylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID163995023
Molecular FormulaC15H17N5
Molecular Weight267.34 g/mol
Exact Mass267.15
IUPAC Name12-[(3R,4S)-4-ethenylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESC=C[C@@H]1CCNC[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C15H17N5/c1-2-10-3-5-16-9-12(10)15-19-8-11-7-18-14-13(20(11)15)4-6-17-14/h2,4,6-8,10,12,16-17H,1,3,5,9H2/t10-,12+/m1/s1
InChIKeyUDXZVMVHKZLMSJ-PWSUYJOCSA-N
XLogP2.09
TPSA58.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-[(3R,4S)-4-ethenylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 12-[(3R,4S)-4-ethenylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 163995023) is 12-[(3R,4S)-4-ethenylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 12-[(3R,4S)-4-ethenylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 12-[(3R,4S)-4-ethenylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is C=C[C@@H]1CCNC[C@@H]1c1ncc2cnc3[nH]ccc3n12.
What is the InChIKey of 12-[(3R,4S)-4-ethenylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is UDXZVMVHKZLMSJ-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H17N5/c1-2-10-3-5-16-9-12(10)15-19-8-11-7-18-14-13(20(11)15)4-6-17-14/h2,4,6-8,10,12,16-17H,1,3,5,9H2/t10-,12+/m1/s1.
What are the key properties of 12-[(3R,4S)-4-ethenylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
12-[(3R,4S)-4-ethenylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 267.34 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3R,4S)-4-ethenylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 163995023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).