2,5-dimethyl-19-pyridin-4-yl-12,14,16,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6,8,10,13,15,17-heptaene

C22H19N5 — CID 134316781

IUPAC2,5-dimethyl-19-pyridin-4-yl-12,14,16,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6,8,10,13,15,17-heptaene
SMILESCC12C=CC1(C)C1N(c3ccncc3)c3cncnc3N1c1ccccc12
InChIInChI=1S/C22H19N5/c1-21-9-10-22(21,2)20-26(15-7-11-23-12-8-15)18-13-24-14-25-19(18)27(20)17-6-4-3-5-16(17)21/h3-14,20H,1-2H3
InChIKeyCOLKEDUKMOAVQF-UHFFFAOYSA-N
MW353.43 g/mol
LogP4.33
Rot. Bonds1

About 2,5-dimethyl-19-pyridin-4-yl-12,14,16,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6,8,10,13,15,17-heptaene

2,5-dimethyl-19-pyridin-4-yl-12,14,16,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6,8,10,13,15,17-heptaene (PubChem CID 134316781) has the molecular formula C22H19N5 and a molecular weight of 353.43 g/mol. Its IUPAC name is 2,5-dimethyl-19-pyridin-4-yl-12,14,16,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6,8,10,13,15,17-heptaene.

Molecular Properties

Compound Name2,5-dimethyl-19-pyridin-4-yl-12,14,16,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6,8,10,13,15,17-heptaene
PubChem CID134316781
Molecular FormulaC22H19N5
Molecular Weight353.43 g/mol
Exact Mass353.16
IUPAC Name2,5-dimethyl-19-pyridin-4-yl-12,14,16,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6,8,10,13,15,17-heptaene
SMILESCC12C=CC1(C)C1N(c3ccncc3)c3cncnc3N1c1ccccc12
InChIInChI=1S/C22H19N5/c1-21-9-10-22(21,2)20-26(15-7-11-23-12-8-15)18-13-24-14-25-19(18)27(20)17-6-4-3-5-16(17)21/h3-14,20H,1-2H3
InChIKeyCOLKEDUKMOAVQF-UHFFFAOYSA-N
XLogP4.33
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,5-dimethyl-19-pyridin-4-yl-12,14,16,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6,8,10,13,15,17-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-19-pyridin-4-yl-12,14,16,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6,8,10,13,15,17-heptaene?
The IUPAC name of 2,5-dimethyl-19-pyridin-4-yl-12,14,16,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6,8,10,13,15,17-heptaene (CID 134316781) is 2,5-dimethyl-19-pyridin-4-yl-12,14,16,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6,8,10,13,15,17-heptaene.
What is the SMILES notation for 2,5-dimethyl-19-pyridin-4-yl-12,14,16,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6,8,10,13,15,17-heptaene?
The canonical SMILES for 2,5-dimethyl-19-pyridin-4-yl-12,14,16,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6,8,10,13,15,17-heptaene is CC12C=CC1(C)C1N(c3ccncc3)c3cncnc3N1c1ccccc12.
What is the InChIKey of 2,5-dimethyl-19-pyridin-4-yl-12,14,16,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6,8,10,13,15,17-heptaene?
The InChIKey is COLKEDUKMOAVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5/c1-21-9-10-22(21,2)20-26(15-7-11-23-12-8-15)18-13-24-14-25-19(18)27(20)17-6-4-3-5-16(17)21/h3-14,20H,1-2H3.
What are the key properties of 2,5-dimethyl-19-pyridin-4-yl-12,14,16,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6,8,10,13,15,17-heptaene?
2,5-dimethyl-19-pyridin-4-yl-12,14,16,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6,8,10,13,15,17-heptaene has a molecular weight of 353.43 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-19-pyridin-4-yl-12,14,16,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6,8,10,13,15,17-heptaene is sourced from PubChem (CID 134316781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).