2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetonitrile

C17H19N3 — CID 2829065

IUPAC2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetonitrile
SMILESCc1ccc2c(c1)c1c3n2CCN(CC#N)C3CCC1
InChIInChI=1S/C17H19N3/c1-12-5-6-15-14(11-12)13-3-2-4-16-17(13)20(15)10-9-19(16)8-7-18/h5-6,11,16H,2-4,8-10H2,1H3
InChIKeyPLUHIADPSDMRFW-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.17
Rot. Bonds1

About 2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetonitrile

2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetonitrile (PubChem CID 2829065) has the molecular formula C17H19N3 and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetonitrile
PubChem CID2829065
Molecular FormulaC17H19N3
Molecular Weight265.36 g/mol
Exact Mass265.16
IUPAC Name2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetonitrile
SMILESCc1ccc2c(c1)c1c3n2CCN(CC#N)C3CCC1
InChIInChI=1S/C17H19N3/c1-12-5-6-15-14(11-12)13-3-2-4-16-17(13)20(15)10-9-19(16)8-7-18/h5-6,11,16H,2-4,8-10H2,1H3
InChIKeyPLUHIADPSDMRFW-UHFFFAOYSA-N
XLogP3.17
TPSA31.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetonitrile?
The IUPAC name of 2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetonitrile (CID 2829065) is 2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetonitrile.
What is the SMILES notation for 2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetonitrile?
The canonical SMILES for 2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetonitrile is Cc1ccc2c(c1)c1c3n2CCN(CC#N)C3CCC1.
What is the InChIKey of 2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetonitrile?
The InChIKey is PLUHIADPSDMRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3/c1-12-5-6-15-14(11-12)13-3-2-4-16-17(13)20(15)10-9-19(16)8-7-18/h5-6,11,16H,2-4,8-10H2,1H3.
What are the key properties of 2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetonitrile?
2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetonitrile has a molecular weight of 265.36 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetonitrile is sourced from PubChem (CID 2829065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).