3-cyclopentyl-3-(4,10,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile

C19H19N5 — CID 118034348

IUPAC3-cyclopentyl-3-(4,10,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile
SMILESN#CCC(C1CCCC1)n1cc2c(c1)-c1ncnc3[nH]cc(c13)C2
InChIInChI=1S/C19H19N5/c20-6-5-16(12-3-1-2-4-12)24-9-14-7-13-8-21-19-17(13)18(15(14)10-24)22-11-23-19/h8-12,16H,1-5,7H2,(H,21,22,23)
InChIKeyJKHINRDDXSEFNT-UHFFFAOYSA-N
MW317.40 g/mol
LogP3.98
Rot. Bonds3

About 3-cyclopentyl-3-(4,10,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile

3-cyclopentyl-3-(4,10,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile (PubChem CID 118034348) has the molecular formula C19H19N5 and a molecular weight of 317.40 g/mol. Its IUPAC name is 3-cyclopentyl-3-(4,10,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile.

Molecular Properties

Compound Name3-cyclopentyl-3-(4,10,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile
PubChem CID118034348
Molecular FormulaC19H19N5
Molecular Weight317.40 g/mol
Exact Mass317.16
IUPAC Name3-cyclopentyl-3-(4,10,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile
SMILESN#CCC(C1CCCC1)n1cc2c(c1)-c1ncnc3[nH]cc(c13)C2
InChIInChI=1S/C19H19N5/c20-6-5-16(12-3-1-2-4-12)24-9-14-7-13-8-21-19-17(13)18(15(14)10-24)22-11-23-19/h8-12,16H,1-5,7H2,(H,21,22,23)
InChIKeyJKHINRDDXSEFNT-UHFFFAOYSA-N
XLogP3.98
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-cyclopentyl-3-(4,10,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-3-(4,10,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile?
The IUPAC name of 3-cyclopentyl-3-(4,10,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile (CID 118034348) is 3-cyclopentyl-3-(4,10,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile.
What is the SMILES notation for 3-cyclopentyl-3-(4,10,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile?
The canonical SMILES for 3-cyclopentyl-3-(4,10,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile is N#CCC(C1CCCC1)n1cc2c(c1)-c1ncnc3[nH]cc(c13)C2.
What is the InChIKey of 3-cyclopentyl-3-(4,10,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile?
The InChIKey is JKHINRDDXSEFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5/c20-6-5-16(12-3-1-2-4-12)24-9-14-7-13-8-21-19-17(13)18(15(14)10-24)22-11-23-19/h8-12,16H,1-5,7H2,(H,21,22,23).
What are the key properties of 3-cyclopentyl-3-(4,10,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile?
3-cyclopentyl-3-(4,10,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile has a molecular weight of 317.40 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-3-(4,10,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile is sourced from PubChem (CID 118034348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).