3-[2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]ethyl]benzonitrile

C21H19N5 — CID 58395514

IUPAC3-[2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]ethyl]benzonitrile
SMILESN#Cc1cccc(CCC2CC(n3cnc4cnc5[nH]ccc5c43)C2)c1
InChIInChI=1S/C21H19N5/c22-11-16-3-1-2-14(8-16)4-5-15-9-17(10-15)26-13-25-19-12-24-21-18(20(19)26)6-7-23-21/h1-3,6-8,12-13,15,17H,4-5,9-10H2,(H,23,24)
InChIKeyUQXSWEBSVLXVMR-UHFFFAOYSA-N
MW341.42 g/mol
LogP4.37
Rot. Bonds4

About 3-[2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]ethyl]benzonitrile

3-[2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]ethyl]benzonitrile (PubChem CID 58395514) has the molecular formula C21H19N5 and a molecular weight of 341.42 g/mol. Its IUPAC name is 3-[2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]ethyl]benzonitrile
PubChem CID58395514
Molecular FormulaC21H19N5
Molecular Weight341.42 g/mol
Exact Mass341.16
IUPAC Name3-[2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]ethyl]benzonitrile
SMILESN#Cc1cccc(CCC2CC(n3cnc4cnc5[nH]ccc5c43)C2)c1
InChIInChI=1S/C21H19N5/c22-11-16-3-1-2-14(8-16)4-5-15-9-17(10-15)26-13-25-19-12-24-21-18(20(19)26)6-7-23-21/h1-3,6-8,12-13,15,17H,4-5,9-10H2,(H,23,24)
InChIKeyUQXSWEBSVLXVMR-UHFFFAOYSA-N
XLogP4.37
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]ethyl]benzonitrile with MolForge

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Related Compounds

cis-(1R,3S)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol
CID 91665635
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
1-benzyl-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-2-one
CID 58395330
3-[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 58394751
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
3-[(3R)-1-(pyridin-3-ylmethyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395408
3-(1-cyclopropylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395032
3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 136980226
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
N-(2-methoxyethyl)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentan-1-amine
CID 67353139
3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58394819
3-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethyl)benzonitrile
CID 174942234

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]ethyl]benzonitrile?
The IUPAC name of 3-[2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]ethyl]benzonitrile (CID 58395514) is 3-[2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]ethyl]benzonitrile.
What is the SMILES notation for 3-[2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]ethyl]benzonitrile?
The canonical SMILES for 3-[2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]ethyl]benzonitrile is N#Cc1cccc(CCC2CC(n3cnc4cnc5[nH]ccc5c43)C2)c1.
What is the InChIKey of 3-[2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]ethyl]benzonitrile?
The InChIKey is UQXSWEBSVLXVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5/c22-11-16-3-1-2-14(8-16)4-5-15-9-17(10-15)26-13-25-19-12-24-21-18(20(19)26)6-7-23-21/h1-3,6-8,12-13,15,17H,4-5,9-10H2,(H,23,24).
What are the key properties of 3-[2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]ethyl]benzonitrile?
3-[2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]ethyl]benzonitrile has a molecular weight of 341.42 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]ethyl]benzonitrile is sourced from PubChem (CID 58395514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).