6-(pyridin-3-ylmethylideneamino)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C20H17N5O2 — CID 5199007

IUPAC6-(pyridin-3-ylmethylideneamino)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1C2Cc3c([nH]c4ccccc34)CN2C(=O)CN1N=Cc1cccnc1
InChIInChI=1S/C20H17N5O2/c26-19-12-25(22-10-13-4-3-7-21-9-13)20(27)18-8-15-14-5-1-2-6-16(14)23-17(15)11-24(18)19/h1-7,9-10,18,23H,8,11-12H2
InChIKeyIWJDERJTNYEVFF-UHFFFAOYSA-N
MW359.39 g/mol
LogP1.69
Rot. Bonds2

About 6-(pyridin-3-ylmethylideneamino)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

6-(pyridin-3-ylmethylideneamino)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 5199007) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 6-(pyridin-3-ylmethylideneamino)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name6-(pyridin-3-ylmethylideneamino)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID5199007
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name6-(pyridin-3-ylmethylideneamino)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1C2Cc3c([nH]c4ccccc34)CN2C(=O)CN1N=Cc1cccnc1
InChIInChI=1S/C20H17N5O2/c26-19-12-25(22-10-13-4-3-7-21-9-13)20(27)18-8-15-14-5-1-2-6-16(14)23-17(15)11-24(18)19/h1-7,9-10,18,23H,8,11-12H2
InChIKeyIWJDERJTNYEVFF-UHFFFAOYSA-N
XLogP1.69
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-(pyridin-3-ylmethylideneamino)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione with MolForge

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Related Compounds

(8S)-6-[(Z)-pyridin-4-ylmethylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6568232
(8S)-6-[(3-chlorophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 91939791
6-[(3-chlorophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 4269323
6-[(4-bromophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3758915
(8R)-6-[(Z)-(4-methylphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6568476
(8S)-6-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 7001003
(8S)-6-[(3-nitrophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 91939793
(8S)-6-[(Z)-(3-nitrophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6564072
6-(thiophen-2-ylmethylideneamino)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3730269
4-[(E)-[(8R)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]iminomethyl]-N-hydroxybenzeneamine oxide
CID 172975492
(8R)-6-[(E)-(5-methylfuran-2-yl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6876032
(8S)-6-[(E)-(2,4-dichlorophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6876049

Frequently Asked Questions

What is the IUPAC name of 6-(pyridin-3-ylmethylideneamino)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of 6-(pyridin-3-ylmethylideneamino)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 5199007) is 6-(pyridin-3-ylmethylideneamino)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for 6-(pyridin-3-ylmethylideneamino)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for 6-(pyridin-3-ylmethylideneamino)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is O=C1C2Cc3c([nH]c4ccccc34)CN2C(=O)CN1N=Cc1cccnc1.
What is the InChIKey of 6-(pyridin-3-ylmethylideneamino)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is IWJDERJTNYEVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c26-19-12-25(22-10-13-4-3-7-21-9-13)20(27)18-8-15-14-5-1-2-6-16(14)23-17(15)11-24(18)19/h1-7,9-10,18,23H,8,11-12H2.
What are the key properties of 6-(pyridin-3-ylmethylideneamino)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
6-(pyridin-3-ylmethylideneamino)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 359.39 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyridin-3-ylmethylideneamino)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 5199007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).