4-methyl-3-[(3S)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

C14H17N5 — CID 58394722

IUPAC4-methyl-3-[(3S)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCc1nc2cnc3[nH]ccc3c2n1[C@H]1CCCNC1
InChIInChI=1S/C14H17N5/c1-9-18-12-8-17-14-11(4-6-16-14)13(12)19(9)10-3-2-5-15-7-10/h4,6,8,10,15H,2-3,5,7H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyJLXMMTXJUXILOC-JTQLQIEISA-N
MW255.32 g/mol
LogP2.15
Rot. Bonds1

About 4-methyl-3-[(3S)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

4-methyl-3-[(3S)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (PubChem CID 58394722) has the molecular formula C14H17N5 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-methyl-3-[(3S)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

Molecular Properties

Compound Name4-methyl-3-[(3S)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
PubChem CID58394722
Molecular FormulaC14H17N5
Molecular Weight255.32 g/mol
Exact Mass255.15
IUPAC Name4-methyl-3-[(3S)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCc1nc2cnc3[nH]ccc3c2n1[C@H]1CCCNC1
InChIInChI=1S/C14H17N5/c1-9-18-12-8-17-14-11(4-6-16-14)13(12)19(9)10-3-2-5-15-7-10/h4,6,8,10,15H,2-3,5,7H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyJLXMMTXJUXILOC-JTQLQIEISA-N
XLogP2.15
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(3S)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The IUPAC name of 4-methyl-3-[(3S)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (CID 58394722) is 4-methyl-3-[(3S)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.
What is the SMILES notation for 4-methyl-3-[(3S)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The canonical SMILES for 4-methyl-3-[(3S)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CCCNC1.
What is the InChIKey of 4-methyl-3-[(3S)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The InChIKey is JLXMMTXJUXILOC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17N5/c1-9-18-12-8-17-14-11(4-6-16-14)13(12)19(9)10-3-2-5-15-7-10/h4,6,8,10,15H,2-3,5,7H2,1H3,(H,16,17)/t10-/m0/s1.
What are the key properties of 4-methyl-3-[(3S)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
4-methyl-3-[(3S)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene has a molecular weight of 255.32 g/mol, XLogP of 2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(3S)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is sourced from PubChem (CID 58394722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).