3-[4-(4-cyclopropyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile

C19H22N6 — CID 58394944

IUPAC3-[4-(4-cyclopropyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
SMILESN#CCCN1CCC(n2c(C3CC3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C19H22N6/c20-7-1-9-24-10-5-14(6-11-24)25-17-15-4-8-21-18(15)22-12-16(17)23-19(25)13-2-3-13/h4,8,12-14H,1-3,5-6,9-11H2,(H,21,22)
InChIKeyQHERSCPVQFHKJL-UHFFFAOYSA-N
MW334.43 g/mol
LogP3.34
Rot. Bonds4

About 3-[4-(4-cyclopropyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile

3-[4-(4-cyclopropyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile (PubChem CID 58394944) has the molecular formula C19H22N6 and a molecular weight of 334.43 g/mol. Its IUPAC name is 3-[4-(4-cyclopropyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(4-cyclopropyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
PubChem CID58394944
Molecular FormulaC19H22N6
Molecular Weight334.43 g/mol
Exact Mass334.19
IUPAC Name3-[4-(4-cyclopropyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
SMILESN#CCCN1CCC(n2c(C3CC3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C19H22N6/c20-7-1-9-24-10-5-14(6-11-24)25-17-15-4-8-21-18(15)22-12-16(17)23-19(25)13-2-3-13/h4,8,12-14H,1-3,5-6,9-11H2,(H,21,22)
InChIKeyQHERSCPVQFHKJL-UHFFFAOYSA-N
XLogP3.34
TPSA73.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-(4-cyclopropyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyclopropyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(4-cyclopropyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile (CID 58394944) is 3-[4-(4-cyclopropyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(4-cyclopropyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(4-cyclopropyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile is N#CCCN1CCC(n2c(C3CC3)nc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of 3-[4-(4-cyclopropyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile?
The InChIKey is QHERSCPVQFHKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6/c20-7-1-9-24-10-5-14(6-11-24)25-17-15-4-8-21-18(15)22-12-16(17)23-19(25)13-2-3-13/h4,8,12-14H,1-3,5-6,9-11H2,(H,21,22).
What are the key properties of 3-[4-(4-cyclopropyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile?
3-[4-(4-cyclopropyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile has a molecular weight of 334.43 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyclopropyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile is sourced from PubChem (CID 58394944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).