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

C18H18N6 — CID 136968727

IUPAC3-cyclopentyl-3-(3,4,10,12,14-pentazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile
SMILESN#CCC(C1CCCC1)n1cc2c(n1)-c1ncnc3[nH]cc(c13)C2
InChIInChI=1S/C18H18N6/c19-6-5-14(11-3-1-2-4-11)24-9-13-7-12-8-20-18-15(12)17(16(13)23-24)21-10-22-18/h8-11,14H,1-5,7H2,(H,20,21,22)
InChIKeyAAESEAGTBPVZIV-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.37
Rot. Bonds3

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

3-cyclopentyl-3-(3,4,10,12,14-pentazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile (PubChem CID 136968727) has the molecular formula C18H18N6 and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-cyclopentyl-3-(3,4,10,12,14-pentazatetracyclo[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-(3,4,10,12,14-pentazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile
PubChem CID136968727
Molecular FormulaC18H18N6
Molecular Weight318.38 g/mol
Exact Mass318.16
IUPAC Name3-cyclopentyl-3-(3,4,10,12,14-pentazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile
SMILESN#CCC(C1CCCC1)n1cc2c(n1)-c1ncnc3[nH]cc(c13)C2
InChIInChI=1S/C18H18N6/c19-6-5-14(11-3-1-2-4-11)24-9-13-7-12-8-20-18-15(12)17(16(13)23-24)21-10-22-18/h8-11,14H,1-5,7H2,(H,20,21,22)
InChIKeyAAESEAGTBPVZIV-UHFFFAOYSA-N
XLogP3.37
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-cyclopentyl-3-(3,4,10,12,14-pentazatetracyclo[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-(3,4,10,12,14-pentazatetracyclo[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-(3,4,10,12,14-pentazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile (CID 136968727) is 3-cyclopentyl-3-(3,4,10,12,14-pentazatetracyclo[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-(3,4,10,12,14-pentazatetracyclo[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-(3,4,10,12,14-pentazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile is N#CCC(C1CCCC1)n1cc2c(n1)-c1ncnc3[nH]cc(c13)C2.
What is the InChIKey of 3-cyclopentyl-3-(3,4,10,12,14-pentazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile?
The InChIKey is AAESEAGTBPVZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6/c19-6-5-14(11-3-1-2-4-11)24-9-13-7-12-8-20-18-15(12)17(16(13)23-24)21-10-22-18/h8-11,14H,1-5,7H2,(H,20,21,22).
What are the key properties of 3-cyclopentyl-3-(3,4,10,12,14-pentazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile?
3-cyclopentyl-3-(3,4,10,12,14-pentazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile has a molecular weight of 318.38 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-3-(3,4,10,12,14-pentazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile is sourced from PubChem (CID 136968727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).