16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile

C19H20N4 — CID 3112194

IUPAC16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
SMILESCCCCNc1c2c(c(C#N)c3nc4ccccc4n13)CCC2
InChIInChI=1S/C19H20N4/c1-2-3-11-21-18-14-8-6-7-13(14)15(12-20)19-22-16-9-4-5-10-17(16)23(18)19/h4-5,9-10,21H,2-3,6-8,11H2,1H3
InChIKeyBXMKZEZYLQGQCQ-UHFFFAOYSA-N
MW304.40 g/mol
LogP4.06
Rot. Bonds4

About 16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile

16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile (PubChem CID 3112194) has the molecular formula C19H20N4 and a molecular weight of 304.40 g/mol. Its IUPAC name is 16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile.

Molecular Properties

Compound Name16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
PubChem CID3112194
Molecular FormulaC19H20N4
Molecular Weight304.40 g/mol
Exact Mass304.17
IUPAC Name16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
SMILESCCCCNc1c2c(c(C#N)c3nc4ccccc4n13)CCC2
InChIInChI=1S/C19H20N4/c1-2-3-11-21-18-14-8-6-7-13(14)15(12-20)19-22-16-9-4-5-10-17(16)23(18)19/h4-5,9-10,21H,2-3,6-8,11H2,1H3
InChIKeyBXMKZEZYLQGQCQ-UHFFFAOYSA-N
XLogP4.06
TPSA53.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The IUPAC name of 16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile (CID 3112194) is 16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile.
What is the SMILES notation for 16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The canonical SMILES for 16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile is CCCCNc1c2c(c(C#N)c3nc4ccccc4n13)CCC2.
What is the InChIKey of 16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The InChIKey is BXMKZEZYLQGQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4/c1-2-3-11-21-18-14-8-6-7-13(14)15(12-20)19-22-16-9-4-5-10-17(16)23(18)19/h4-5,9-10,21H,2-3,6-8,11H2,1H3.
What are the key properties of 16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile has a molecular weight of 304.40 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile is sourced from PubChem (CID 3112194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).