10-(dipropylamino)-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-7-carbonitrile

C17H22N4 — CID 15228139

IUPAC10-(dipropylamino)-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-7-carbonitrile
SMILESCCCN(CCC)C1Cc2[nH]nc3ccc(C#N)c(c23)C1
InChIInChI=1S/C17H22N4/c1-3-7-21(8-4-2)13-9-14-12(11-18)5-6-15-17(14)16(10-13)20-19-15/h5-6,13H,3-4,7-10H2,1-2H3,(H,19,20)
InChIKeyMHDPBSXFUSPJFJ-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.02
Rot. Bonds5

About 10-(dipropylamino)-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-7-carbonitrile

10-(dipropylamino)-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-7-carbonitrile (PubChem CID 15228139) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 10-(dipropylamino)-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-7-carbonitrile.

Molecular Properties

Compound Name10-(dipropylamino)-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-7-carbonitrile
PubChem CID15228139
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name10-(dipropylamino)-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-7-carbonitrile
SMILESCCCN(CCC)C1Cc2[nH]nc3ccc(C#N)c(c23)C1
InChIInChI=1S/C17H22N4/c1-3-7-21(8-4-2)13-9-14-12(11-18)5-6-15-17(14)16(10-13)20-19-15/h5-6,13H,3-4,7-10H2,1-2H3,(H,19,20)
InChIKeyMHDPBSXFUSPJFJ-UHFFFAOYSA-N
XLogP3.02
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-(dipropylamino)-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-7-carbonitrile?
The IUPAC name of 10-(dipropylamino)-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-7-carbonitrile (CID 15228139) is 10-(dipropylamino)-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-7-carbonitrile.
What is the SMILES notation for 10-(dipropylamino)-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-7-carbonitrile?
The canonical SMILES for 10-(dipropylamino)-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-7-carbonitrile is CCCN(CCC)C1Cc2[nH]nc3ccc(C#N)c(c23)C1.
What is the InChIKey of 10-(dipropylamino)-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-7-carbonitrile?
The InChIKey is MHDPBSXFUSPJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-3-7-21(8-4-2)13-9-14-12(11-18)5-6-15-17(14)16(10-13)20-19-15/h5-6,13H,3-4,7-10H2,1-2H3,(H,19,20).
What are the key properties of 10-(dipropylamino)-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-7-carbonitrile?
10-(dipropylamino)-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-7-carbonitrile has a molecular weight of 282.39 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(dipropylamino)-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-7-carbonitrile is sourced from PubChem (CID 15228139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).