12-(4-pyrrol-1-yl-1-bicyclo[2.2.2]octanyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C19H20N6 — CID 141383322

IUPAC12-(4-pyrrol-1-yl-1-bicyclo[2.2.2]octanyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESc1ccn(C23CCC(c4nnc5cnc6[nH]ccc6n45)(CC2)CC3)c1
InChIInChI=1S/C19H20N6/c1-2-12-24(11-1)19-7-4-18(5-8-19,6-9-19)17-23-22-15-13-21-16-14(25(15)17)3-10-20-16/h1-3,10-13,20H,4-9H2
InChIKeyIIWRBRDWXBCMHJ-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.41
Rot. Bonds2

About 12-(4-pyrrol-1-yl-1-bicyclo[2.2.2]octanyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

12-(4-pyrrol-1-yl-1-bicyclo[2.2.2]octanyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 141383322) has the molecular formula C19H20N6 and a molecular weight of 332.41 g/mol. Its IUPAC name is 12-(4-pyrrol-1-yl-1-bicyclo[2.2.2]octanyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name12-(4-pyrrol-1-yl-1-bicyclo[2.2.2]octanyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID141383322
Molecular FormulaC19H20N6
Molecular Weight332.41 g/mol
Exact Mass332.17
IUPAC Name12-(4-pyrrol-1-yl-1-bicyclo[2.2.2]octanyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESc1ccn(C23CCC(c4nnc5cnc6[nH]ccc6n45)(CC2)CC3)c1
InChIInChI=1S/C19H20N6/c1-2-12-24(11-1)19-7-4-18(5-8-19,6-9-19)17-23-22-15-13-21-16-14(25(15)17)3-10-20-16/h1-3,10-13,20H,4-9H2
InChIKeyIIWRBRDWXBCMHJ-UHFFFAOYSA-N
XLogP3.41
TPSA63.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-(4-pyrrol-1-yl-1-bicyclo[2.2.2]octanyl)-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-(4-pyrrol-1-yl-1-bicyclo[2.2.2]octanyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 12-(4-pyrrol-1-yl-1-bicyclo[2.2.2]octanyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 141383322) is 12-(4-pyrrol-1-yl-1-bicyclo[2.2.2]octanyl)-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-(4-pyrrol-1-yl-1-bicyclo[2.2.2]octanyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 12-(4-pyrrol-1-yl-1-bicyclo[2.2.2]octanyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is c1ccn(C23CCC(c4nnc5cnc6[nH]ccc6n45)(CC2)CC3)c1.
What is the InChIKey of 12-(4-pyrrol-1-yl-1-bicyclo[2.2.2]octanyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is IIWRBRDWXBCMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6/c1-2-12-24(11-1)19-7-4-18(5-8-19,6-9-19)17-23-22-15-13-21-16-14(25(15)17)3-10-20-16/h1-3,10-13,20H,4-9H2.
What are the key properties of 12-(4-pyrrol-1-yl-1-bicyclo[2.2.2]octanyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
12-(4-pyrrol-1-yl-1-bicyclo[2.2.2]octanyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 332.41 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-pyrrol-1-yl-1-bicyclo[2.2.2]octanyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 141383322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).