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

C13H16N6 — CID 137213417

IUPAC12-[(3S,4R)-4-ethylpyrrolidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCC[C@H]1CNC[C@H]1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C13H16N6/c1-2-8-5-14-6-9(8)13-18-17-11-7-16-12-10(19(11)13)3-4-15-12/h3-4,7-9,14-15H,2,5-6H2,1H3/t8-,9+/m0/s1
InChIKeyYLFORNJXFXDQHI-DTWKUNHWSA-N
MW256.31 g/mol
LogP1.32
Rot. Bonds2

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

12-[(3S,4R)-4-ethylpyrrolidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 137213417) has the molecular formula C13H16N6 and a molecular weight of 256.31 g/mol. Its IUPAC name is 12-[(3S,4R)-4-ethylpyrrolidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name12-[(3S,4R)-4-ethylpyrrolidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID137213417
Molecular FormulaC13H16N6
Molecular Weight256.31 g/mol
Exact Mass256.14
IUPAC Name12-[(3S,4R)-4-ethylpyrrolidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCC[C@H]1CNC[C@H]1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C13H16N6/c1-2-8-5-14-6-9(8)13-18-17-11-7-16-12-10(19(11)13)3-4-15-12/h3-4,7-9,14-15H,2,5-6H2,1H3/t8-,9+/m0/s1
InChIKeyYLFORNJXFXDQHI-DTWKUNHWSA-N
XLogP1.32
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 12-[(3S,4R)-4-ethylpyrrolidin-3-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-[(3S,4R)-4-ethylpyrrolidin-3-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-[(3S,4R)-4-ethylpyrrolidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 137213417) is 12-[(3S,4R)-4-ethylpyrrolidin-3-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-[(3S,4R)-4-ethylpyrrolidin-3-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-[(3S,4R)-4-ethylpyrrolidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CC[C@H]1CNC[C@H]1c1nnc2cnc3[nH]ccc3n12.
What is the InChIKey of 12-[(3S,4R)-4-ethylpyrrolidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is YLFORNJXFXDQHI-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H16N6/c1-2-8-5-14-6-9(8)13-18-17-11-7-16-12-10(19(11)13)3-4-15-12/h3-4,7-9,14-15H,2,5-6H2,1H3/t8-,9+/m0/s1.
What are the key properties of 12-[(3S,4R)-4-ethylpyrrolidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
12-[(3S,4R)-4-ethylpyrrolidin-3-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 256.31 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3S,4R)-4-ethylpyrrolidin-3-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 137213417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).