16-[3-(dimethylamino)propylamino]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile

C20H23N5 — CID 2999428

IUPAC16-[3-(dimethylamino)propylamino]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
SMILESCN(C)CCCNc1c2c(c(C#N)c3nc4ccccc4n13)CCC2
InChIInChI=1S/C20H23N5/c1-24(2)12-6-11-22-19-15-8-5-7-14(15)16(13-21)20-23-17-9-3-4-10-18(17)25(19)20/h3-4,9-10,22H,5-8,11-12H2,1-2H3
InChIKeyQGYIOTDJZSUIOY-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.21
Rot. Bonds5

About 16-[3-(dimethylamino)propylamino]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile

16-[3-(dimethylamino)propylamino]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile (PubChem CID 2999428) has the molecular formula C20H23N5 and a molecular weight of 333.44 g/mol. Its IUPAC name is 16-[3-(dimethylamino)propylamino]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile.

Molecular Properties

Compound Name16-[3-(dimethylamino)propylamino]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
PubChem CID2999428
Molecular FormulaC20H23N5
Molecular Weight333.44 g/mol
Exact Mass333.20
IUPAC Name16-[3-(dimethylamino)propylamino]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
SMILESCN(C)CCCNc1c2c(c(C#N)c3nc4ccccc4n13)CCC2
InChIInChI=1S/C20H23N5/c1-24(2)12-6-11-22-19-15-8-5-7-14(15)16(13-21)20-23-17-9-3-4-10-18(17)25(19)20/h3-4,9-10,22H,5-8,11-12H2,1-2H3
InChIKeyQGYIOTDJZSUIOY-UHFFFAOYSA-N
XLogP3.21
TPSA56.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

16-[3-(diethylamino)propylamino]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 3157183
16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrate
CID 45043498
16-(2-piperidin-1-ylethylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 1184866
11-(3-morpholin-4-ylpropylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
CID 3157189
1-[2-(dimethylamino)ethylamino]-3-methyl-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3332921
2-(2-chloroethyl)-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3797062
2-benzyl-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 989046
1-[2-(dimethylamino)ethylamino]-3-methyl-2-prop-2-enylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 664345
2-[3-(dimethylamino)propylamino]benzimidazolo[1,2-a]quinoline-6-carbonitrile
CID 90667022
2-butyl-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3797318
1-[2-(diethylamino)ethylamino]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 948175
3-[(4-cyano-3-methyl-2-pentylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl-dimethylazanium
CID 7103559

Frequently Asked Questions

What is the IUPAC name of 16-[3-(dimethylamino)propylamino]-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-[3-(dimethylamino)propylamino]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile (CID 2999428) is 16-[3-(dimethylamino)propylamino]-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-[3-(dimethylamino)propylamino]-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-[3-(dimethylamino)propylamino]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile is CN(C)CCCNc1c2c(c(C#N)c3nc4ccccc4n13)CCC2.
What is the InChIKey of 16-[3-(dimethylamino)propylamino]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The InChIKey is QGYIOTDJZSUIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5/c1-24(2)12-6-11-22-19-15-8-5-7-14(15)16(13-21)20-23-17-9-3-4-10-18(17)25(19)20/h3-4,9-10,22H,5-8,11-12H2,1-2H3.
What are the key properties of 16-[3-(dimethylamino)propylamino]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
16-[3-(dimethylamino)propylamino]-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 333.44 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[3-(dimethylamino)propylamino]-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 2999428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).