4-(8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)butanenitrile

C19H15N3 — CID 10708268

IUPAC4-(8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)butanenitrile
SMILESN#CCCCc1cnc2c3c(cccc13)Nc1ccccc1-2
InChIInChI=1S/C19H15N3/c20-11-4-3-6-13-12-21-19-15-7-1-2-9-16(15)22-17-10-5-8-14(13)18(17)19/h1-2,5,7-10,12,22H,3-4,6H2
InChIKeyQRPJOTCSWYSNTK-UHFFFAOYSA-N
MW285.35 g/mol
LogP4.81
Rot. Bonds3

About 4-(8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)butanenitrile

4-(8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)butanenitrile (PubChem CID 10708268) has the molecular formula C19H15N3 and a molecular weight of 285.35 g/mol. Its IUPAC name is 4-(8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)butanenitrile.

Molecular Properties

Compound Name4-(8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)butanenitrile
PubChem CID10708268
Molecular FormulaC19H15N3
Molecular Weight285.35 g/mol
Exact Mass285.13
IUPAC Name4-(8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)butanenitrile
SMILESN#CCCCc1cnc2c3c(cccc13)Nc1ccccc1-2
InChIInChI=1S/C19H15N3/c20-11-4-3-6-13-12-21-19-15-7-1-2-9-16(15)22-17-10-5-8-14(13)18(17)19/h1-2,5,7-10,12,22H,3-4,6H2
InChIKeyQRPJOTCSWYSNTK-UHFFFAOYSA-N
XLogP4.81
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)butanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)butanenitrile?
The IUPAC name of 4-(8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)butanenitrile (CID 10708268) is 4-(8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)butanenitrile.
What is the SMILES notation for 4-(8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)butanenitrile?
The canonical SMILES for 4-(8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)butanenitrile is N#CCCCc1cnc2c3c(cccc13)Nc1ccccc1-2.
What is the InChIKey of 4-(8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)butanenitrile?
The InChIKey is QRPJOTCSWYSNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3/c20-11-4-3-6-13-12-21-19-15-7-1-2-9-16(15)22-17-10-5-8-14(13)18(17)19/h1-2,5,7-10,12,22H,3-4,6H2.
What are the key properties of 4-(8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)butanenitrile?
4-(8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)butanenitrile has a molecular weight of 285.35 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)butanenitrile is sourced from PubChem (CID 10708268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).