3-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2,4-diazabicyclo[4.2.0]octa-1,3,5-triene

C13H15N3 — CID 176868239

IUPAC3-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2,4-diazabicyclo[4.2.0]octa-1,3,5-triene
SMILESC1=C(c2ncc3c(n2)CC3)CC2CNCC12
InChIInChI=1S/C13H15N3/c1-2-12-8(1)7-15-13(16-12)9-3-10-5-14-6-11(10)4-9/h3,7,10-11,14H,1-2,4-6H2
InChIKeyQEJRRRCFDIPBBS-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.20
Rot. Bonds1

About 3-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2,4-diazabicyclo[4.2.0]octa-1,3,5-triene

3-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2,4-diazabicyclo[4.2.0]octa-1,3,5-triene (PubChem CID 176868239) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 3-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2,4-diazabicyclo[4.2.0]octa-1,3,5-triene.

Molecular Properties

Compound Name3-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2,4-diazabicyclo[4.2.0]octa-1,3,5-triene
PubChem CID176868239
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name3-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2,4-diazabicyclo[4.2.0]octa-1,3,5-triene
SMILESC1=C(c2ncc3c(n2)CC3)CC2CNCC12
InChIInChI=1S/C13H15N3/c1-2-12-8(1)7-15-13(16-12)9-3-10-5-14-6-11(10)4-9/h3,7,10-11,14H,1-2,4-6H2
InChIKeyQEJRRRCFDIPBBS-UHFFFAOYSA-N
XLogP1.20
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2,4-diazabicyclo[4.2.0]octa-1,3,5-triene?
The IUPAC name of 3-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2,4-diazabicyclo[4.2.0]octa-1,3,5-triene (CID 176868239) is 3-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2,4-diazabicyclo[4.2.0]octa-1,3,5-triene.
What is the SMILES notation for 3-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2,4-diazabicyclo[4.2.0]octa-1,3,5-triene?
The canonical SMILES for 3-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2,4-diazabicyclo[4.2.0]octa-1,3,5-triene is C1=C(c2ncc3c(n2)CC3)CC2CNCC12.
What is the InChIKey of 3-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2,4-diazabicyclo[4.2.0]octa-1,3,5-triene?
The InChIKey is QEJRRRCFDIPBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3/c1-2-12-8(1)7-15-13(16-12)9-3-10-5-14-6-11(10)4-9/h3,7,10-11,14H,1-2,4-6H2.
What are the key properties of 3-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2,4-diazabicyclo[4.2.0]octa-1,3,5-triene?
3-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2,4-diazabicyclo[4.2.0]octa-1,3,5-triene has a molecular weight of 213.28 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2,4-diazabicyclo[4.2.0]octa-1,3,5-triene is sourced from PubChem (CID 176868239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).