12-methyl-13-(methylideneamino)-3,5,8,10,15,17,20,22-octazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-6,7,18,19-tetracarbonitrile

C20H5N13 — CID 143591828

IUPAC12-methyl-13-(methylideneamino)-3,5,8,10,15,17,20,22-octazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-6,7,18,19-tetracarbonitrile
SMILESC=Nc1c(C)c2nc3nc(C#N)c(C#N)nc3nc2c2nc3nc(C#N)c(C#N)nc3nc12
InChIInChI=1S/C20H5N13/c1-7-12(25-2)14-16(33-20-19(31-14)28-10(5-23)11(6-24)29-20)15-13(7)30-17-18(32-15)27-9(4-22)8(3-21)26-17/h2H2,1H3
InChIKeyDRESRARSAKLZNJ-UHFFFAOYSA-N
MW427.35 g/mol
LogP1.59
Rot. Bonds1

About 12-methyl-13-(methylideneamino)-3,5,8,10,15,17,20,22-octazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-6,7,18,19-tetracarbonitrile

12-methyl-13-(methylideneamino)-3,5,8,10,15,17,20,22-octazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-6,7,18,19-tetracarbonitrile (PubChem CID 143591828) has the molecular formula C20H5N13 and a molecular weight of 427.35 g/mol. Its IUPAC name is 12-methyl-13-(methylideneamino)-3,5,8,10,15,17,20,22-octazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-6,7,18,19-tetracarbonitrile.

Molecular Properties

Compound Name12-methyl-13-(methylideneamino)-3,5,8,10,15,17,20,22-octazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-6,7,18,19-tetracarbonitrile
PubChem CID143591828
Molecular FormulaC20H5N13
Molecular Weight427.35 g/mol
Exact Mass427.08
IUPAC Name12-methyl-13-(methylideneamino)-3,5,8,10,15,17,20,22-octazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-6,7,18,19-tetracarbonitrile
SMILESC=Nc1c(C)c2nc3nc(C#N)c(C#N)nc3nc2c2nc3nc(C#N)c(C#N)nc3nc12
InChIInChI=1S/C20H5N13/c1-7-12(25-2)14-16(33-20-19(31-14)28-10(5-23)11(6-24)29-20)15-13(7)30-17-18(32-15)27-9(4-22)8(3-21)26-17/h2H2,1H3
InChIKeyDRESRARSAKLZNJ-UHFFFAOYSA-N
XLogP1.59
TPSA210.64 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.35
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12-methyl-13-(methylideneamino)-3,5,8,10,15,17,20,22-octazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-6,7,18,19-tetracarbonitrile with MolForge

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Related Compounds

17,26,27-triisocyano-3,5,8,10,13,15,18,20,23,25,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,10,12,14,16,18,20,23,25,27,29-pentadecaene-6,7,16-tricarbonitrile
CID 59342888
4,5,10,11-tetramethyl-19-(2,3,4,5,6-pentafluorophenyl)-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-18-carbonitrile
CID 170253127
17-prop-1-ynyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16-pentacarbonitrile
CID 144979746
CID 88908592
CID 88908592
2,3-di(propan-2-yloxy)pyrazino[2,3-b]pyrazine-6,7-dicarbonitrile
CID 15027060
5-butan-2-yl-10-methylpyrazino[2,3-g]quinoxaline-2,3,7,8-tetracarbonitrile
CID 162729495
3,5-difluoro-4-methylpyridine-2,6-dicarbonitrile
CID 167515078
7-(2,3-diethynylpyrazino[2,3-b]quinoxalin-7-yl)-3-ethynylpyrazino[2,3-b]quinoxaline-2-carbonitrile
CID 158789736
27-fluoro-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene-6,7,16,17-tetracarbonitrile
CID 143591815
22,27-diisocyano-2,5,8,11,14,17,20,23,26,29-decazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene-6,7,12,13,21,28-hexacarbonitrile;3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16,17-hexacarbonitrile
CID 158256825
22,27-diisocyano-2,5,8,11,14,17,20,23,26,29-decazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene-6,7,12,13,21,28-hexacarbonitrile
CID 123955396
5-amino-6-methylpyrazine-2,3-dicarbonitrile
CID 71440315

Frequently Asked Questions

What is the IUPAC name of 12-methyl-13-(methylideneamino)-3,5,8,10,15,17,20,22-octazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-6,7,18,19-tetracarbonitrile?
The IUPAC name of 12-methyl-13-(methylideneamino)-3,5,8,10,15,17,20,22-octazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-6,7,18,19-tetracarbonitrile (CID 143591828) is 12-methyl-13-(methylideneamino)-3,5,8,10,15,17,20,22-octazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-6,7,18,19-tetracarbonitrile.
What is the SMILES notation for 12-methyl-13-(methylideneamino)-3,5,8,10,15,17,20,22-octazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-6,7,18,19-tetracarbonitrile?
The canonical SMILES for 12-methyl-13-(methylideneamino)-3,5,8,10,15,17,20,22-octazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-6,7,18,19-tetracarbonitrile is C=Nc1c(C)c2nc3nc(C#N)c(C#N)nc3nc2c2nc3nc(C#N)c(C#N)nc3nc12.
What is the InChIKey of 12-methyl-13-(methylideneamino)-3,5,8,10,15,17,20,22-octazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-6,7,18,19-tetracarbonitrile?
The InChIKey is DRESRARSAKLZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H5N13/c1-7-12(25-2)14-16(33-20-19(31-14)28-10(5-23)11(6-24)29-20)15-13(7)30-17-18(32-15)27-9(4-22)8(3-21)26-17/h2H2,1H3.
What are the key properties of 12-methyl-13-(methylideneamino)-3,5,8,10,15,17,20,22-octazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-6,7,18,19-tetracarbonitrile?
12-methyl-13-(methylideneamino)-3,5,8,10,15,17,20,22-octazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-6,7,18,19-tetracarbonitrile has a molecular weight of 427.35 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-13-(methylideneamino)-3,5,8,10,15,17,20,22-octazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-6,7,18,19-tetracarbonitrile is sourced from PubChem (CID 143591828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).