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

C14H17N5 — CID 58557379

IUPAC12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESC[C@@H]1CCNC[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C14H17N5/c1-9-2-4-15-8-11(9)14-18-7-10-6-17-13-12(19(10)14)3-5-16-13/h3,5-7,9,11,15-16H,2,4,8H2,1H3/t9-,11+/m1/s1
InChIKeyIRADFALYQJZNDE-KOLCDFICSA-N
MW255.32 g/mol
LogP1.92
Rot. Bonds1

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

12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 58557379) has the molecular formula C14H17N5 and a molecular weight of 255.32 g/mol. Its IUPAC name is 12-[(3R,4R)-4-methylpiperidin-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,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID58557379
Molecular FormulaC14H17N5
Molecular Weight255.32 g/mol
Exact Mass255.15
IUPAC Name12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESC[C@@H]1CCNC[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C14H17N5/c1-9-2-4-15-8-11(9)14-18-7-10-6-17-13-12(19(10)14)3-5-16-13/h3,5-7,9,11,15-16H,2,4,8H2,1H3/t9-,11+/m1/s1
InChIKeyIRADFALYQJZNDE-KOLCDFICSA-N
XLogP1.92
TPSA58.01 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 ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 12-[(3R,4R)-4-methylpiperidin-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,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 58557379) is 12-[(3R,4R)-4-methylpiperidin-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,4R)-4-methylpiperidin-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,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is C[C@@H]1CCNC[C@@H]1c1ncc2cnc3[nH]ccc3n12.
What is the InChIKey of 12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is IRADFALYQJZNDE-KOLCDFICSA-N. The full InChI is InChI=1S/C14H17N5/c1-9-2-4-15-8-11(9)14-18-7-10-6-17-13-12(19(10)14)3-5-16-13/h3,5-7,9,11,15-16H,2,4,8H2,1H3/t9-,11+/m1/s1.
What are the key properties of 12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
12-[(3R,4R)-4-methylpiperidin-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 255.32 g/mol, XLogP of 1.92, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3R,4R)-4-methylpiperidin-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 58557379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).