4-oxo-5-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]pentanenitrile

C18H17N5O — CID 163894586

IUPAC4-oxo-5-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]pentanenitrile
SMILESN#CCCC(=O)CC12CC(n3cnc4cnc5[nH]ccc5c43)(C1)C2
InChIInChI=1S/C18H17N5O/c19-4-1-2-12(24)6-17-8-18(9-17,10-17)23-11-22-14-7-21-16-13(15(14)23)3-5-20-16/h3,5,7,11H,1-2,6,8-10H2,(H,20,21)
InChIKeySMXUTRATYSKIBF-UHFFFAOYSA-N
MW319.37 g/mol
LogP3.05
Rot. Bonds5

About 4-oxo-5-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]pentanenitrile

4-oxo-5-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]pentanenitrile (PubChem CID 163894586) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 4-oxo-5-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]pentanenitrile.

Molecular Properties

Compound Name4-oxo-5-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]pentanenitrile
PubChem CID163894586
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name4-oxo-5-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]pentanenitrile
SMILESN#CCCC(=O)CC12CC(n3cnc4cnc5[nH]ccc5c43)(C1)C2
InChIInChI=1S/C18H17N5O/c19-4-1-2-12(24)6-17-8-18(9-17,10-17)23-11-22-14-7-21-16-13(15(14)23)3-5-20-16/h3,5,7,11H,1-2,6,8-10H2,(H,20,21)
InChIKeySMXUTRATYSKIBF-UHFFFAOYSA-N
XLogP3.05
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-oxo-5-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]pentanenitrile with MolForge

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Related Compounds

propan-2-yl N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 156902431
tert-butyl N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 156902428
3-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
CID 67343448
2-[3-[4-(cyanomethyl)-1-bicyclo[2.2.2]octanyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-phenylacetamide
CID 135125413
2-[4-[4-(4-hydroxypiperidine-1-carbonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 135143024
1-(2-cyano-2-methylpropyl)-3-[1-methyl-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobut-2-en-1-yl]urea
CID 166936248
3-[4-methyl-1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395252
1-[(3R)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carbonyl]cyclobutane-1-carbonitrile
CID 58394644
2,2-dimethyl-3-oxo-3-[(3R)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
CID 58394521
2-[3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]oxetan-3-yl]acetonitrile
CID 58395244
1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pent-4-enylsulfonyl]azetidine-3-carbonitrile
CID 166936621
1-cyclopropyl-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]urea
CID 170452122

Frequently Asked Questions

What is the IUPAC name of 4-oxo-5-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]pentanenitrile?
The IUPAC name of 4-oxo-5-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]pentanenitrile (CID 163894586) is 4-oxo-5-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]pentanenitrile.
What is the SMILES notation for 4-oxo-5-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]pentanenitrile?
The canonical SMILES for 4-oxo-5-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]pentanenitrile is N#CCCC(=O)CC12CC(n3cnc4cnc5[nH]ccc5c43)(C1)C2.
What is the InChIKey of 4-oxo-5-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]pentanenitrile?
The InChIKey is SMXUTRATYSKIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c19-4-1-2-12(24)6-17-8-18(9-17,10-17)23-11-22-14-7-21-16-13(15(14)23)3-5-20-16/h3,5,7,11H,1-2,6,8-10H2,(H,20,21).
What are the key properties of 4-oxo-5-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]pentanenitrile?
4-oxo-5-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]pentanenitrile has a molecular weight of 319.37 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-5-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]pentanenitrile is sourced from PubChem (CID 163894586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).