17-(aziridin-2-yl)-1-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-3,5,7,9,11,13,15,17-octaene-4,5,10,11,16-pentacarbonitrile

C20H8N12 — CID 163767458

IUPAC17-(aziridin-2-yl)-1-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-3,5,7,9,11,13,15,17-octaene-4,5,10,11,16-pentacarbonitrile
SMILESCC12N=C(C3CN3)C(C#N)=NC1=c1nc(C#N)c(C#N)nc1=C1N=C(C#N)C(C#N)=NC12
InChIInChI=1S/C20H8N12/c1-20-18-16(29-10(4-23)11(5-24)30-18)15-17(28-9(3-22)8(2-21)27-15)19(20)31-12(6-25)14(32-20)13-7-26-13/h13,18,26H,7H2,1H3
InChIKeyMDPDXOFVIBYAAQ-UHFFFAOYSA-N
MW416.37 g/mol
LogP-2.09
Rot. Bonds1

About 17-(aziridin-2-yl)-1-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-3,5,7,9,11,13,15,17-octaene-4,5,10,11,16-pentacarbonitrile

17-(aziridin-2-yl)-1-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-3,5,7,9,11,13,15,17-octaene-4,5,10,11,16-pentacarbonitrile (PubChem CID 163767458) has the molecular formula C20H8N12 and a molecular weight of 416.37 g/mol. Its IUPAC name is 17-(aziridin-2-yl)-1-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-3,5,7,9,11,13,15,17-octaene-4,5,10,11,16-pentacarbonitrile.

Molecular Properties

Compound Name17-(aziridin-2-yl)-1-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-3,5,7,9,11,13,15,17-octaene-4,5,10,11,16-pentacarbonitrile
PubChem CID163767458
Molecular FormulaC20H8N12
Molecular Weight416.37 g/mol
Exact Mass416.10
IUPAC Name17-(aziridin-2-yl)-1-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-3,5,7,9,11,13,15,17-octaene-4,5,10,11,16-pentacarbonitrile
SMILESCC12N=C(C3CN3)C(C#N)=NC1=c1nc(C#N)c(C#N)nc1=C1N=C(C#N)C(C#N)=NC12
InChIInChI=1S/C20H8N12/c1-20-18-16(29-10(4-23)11(5-24)30-18)15-17(28-9(3-22)8(2-21)27-15)19(20)31-12(6-25)14(32-20)13-7-26-13/h13,18,26H,7H2,1H3
InChIKeyMDPDXOFVIBYAAQ-UHFFFAOYSA-N
XLogP-2.09
TPSA216.11 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.37
LogP ≤ 5-2.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 17-(aziridin-2-yl)-1-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-3,5,7,9,11,13,15,17-octaene-4,5,10,11,16-pentacarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(aziridin-2-yl)-1-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-3,5,7,9,11,13,15,17-octaene-4,5,10,11,16-pentacarbonitrile?
The IUPAC name of 17-(aziridin-2-yl)-1-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-3,5,7,9,11,13,15,17-octaene-4,5,10,11,16-pentacarbonitrile (CID 163767458) is 17-(aziridin-2-yl)-1-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-3,5,7,9,11,13,15,17-octaene-4,5,10,11,16-pentacarbonitrile.
What is the SMILES notation for 17-(aziridin-2-yl)-1-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-3,5,7,9,11,13,15,17-octaene-4,5,10,11,16-pentacarbonitrile?
The canonical SMILES for 17-(aziridin-2-yl)-1-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-3,5,7,9,11,13,15,17-octaene-4,5,10,11,16-pentacarbonitrile is CC12N=C(C3CN3)C(C#N)=NC1=c1nc(C#N)c(C#N)nc1=C1N=C(C#N)C(C#N)=NC12.
What is the InChIKey of 17-(aziridin-2-yl)-1-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-3,5,7,9,11,13,15,17-octaene-4,5,10,11,16-pentacarbonitrile?
The InChIKey is MDPDXOFVIBYAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8N12/c1-20-18-16(29-10(4-23)11(5-24)30-18)15-17(28-9(3-22)8(2-21)27-15)19(20)31-12(6-25)14(32-20)13-7-26-13/h13,18,26H,7H2,1H3.
What are the key properties of 17-(aziridin-2-yl)-1-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-3,5,7,9,11,13,15,17-octaene-4,5,10,11,16-pentacarbonitrile?
17-(aziridin-2-yl)-1-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-3,5,7,9,11,13,15,17-octaene-4,5,10,11,16-pentacarbonitrile has a molecular weight of 416.37 g/mol, XLogP of -2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(aziridin-2-yl)-1-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-3,5,7,9,11,13,15,17-octaene-4,5,10,11,16-pentacarbonitrile is sourced from PubChem (CID 163767458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).