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

C14H17N5 — CID 129131353

IUPAC12-[(2R)-2-ethylpyrrolidin-1-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCC[C@@H]1CCCN1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C14H17N5/c1-2-10-4-3-7-18(10)14-17-9-11-8-16-13-12(19(11)14)5-6-15-13/h5-6,8-10,15H,2-4,7H2,1H3/t10-/m1/s1
InChIKeyCRWBIMICNQLSKW-SNVBAGLBSA-N
MW255.32 g/mol
LogP2.59
Rot. Bonds2

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

12-[(2R)-2-ethylpyrrolidin-1-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 129131353) has the molecular formula C14H17N5 and a molecular weight of 255.32 g/mol. Its IUPAC name is 12-[(2R)-2-ethylpyrrolidin-1-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name12-[(2R)-2-ethylpyrrolidin-1-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID129131353
Molecular FormulaC14H17N5
Molecular Weight255.32 g/mol
Exact Mass255.15
IUPAC Name12-[(2R)-2-ethylpyrrolidin-1-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCC[C@@H]1CCCN1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C14H17N5/c1-2-10-4-3-7-18(10)14-17-9-11-8-16-13-12(19(11)14)5-6-15-13/h5-6,8-10,15H,2-4,7H2,1H3/t10-/m1/s1
InChIKeyCRWBIMICNQLSKW-SNVBAGLBSA-N
XLogP2.59
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 12-[(2R)-2-ethylpyrrolidin-1-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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Frequently Asked Questions

What is the IUPAC name of 12-[(2R)-2-ethylpyrrolidin-1-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 12-[(2R)-2-ethylpyrrolidin-1-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 129131353) is 12-[(2R)-2-ethylpyrrolidin-1-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-[(2R)-2-ethylpyrrolidin-1-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 12-[(2R)-2-ethylpyrrolidin-1-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CC[C@@H]1CCCN1c1ncc2cnc3[nH]ccc3n12.
What is the InChIKey of 12-[(2R)-2-ethylpyrrolidin-1-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is CRWBIMICNQLSKW-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17N5/c1-2-10-4-3-7-18(10)14-17-9-11-8-16-13-12(19(11)14)5-6-15-13/h5-6,8-10,15H,2-4,7H2,1H3/t10-/m1/s1.
What are the key properties of 12-[(2R)-2-ethylpyrrolidin-1-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
12-[(2R)-2-ethylpyrrolidin-1-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 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(2R)-2-ethylpyrrolidin-1-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 129131353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).