2-ethyl-9-methyl-13-[(E)-2-pyridin-4-ylethenyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

C21H19N5O — CID 5327625

IUPAC2-ethyl-9-methyl-13-[(E)-2-pyridin-4-ylethenyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncc(/C=C/c3ccncc3)cc2C(=O)N(C)c2cccnc21
InChIInChI=1S/C21H19N5O/c1-3-26-19-17(21(27)25(2)18-5-4-10-23-20(18)26)13-16(14-24-19)7-6-15-8-11-22-12-9-15/h4-14H,3H2,1-2H3/b7-6+
InChIKeyXIIIMVPYQFDGBH-VOTSOKGWSA-N
MW357.42 g/mol
LogP3.79
Rot. Bonds3

About 2-ethyl-9-methyl-13-[(E)-2-pyridin-4-ylethenyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

2-ethyl-9-methyl-13-[(E)-2-pyridin-4-ylethenyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 5327625) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 2-ethyl-9-methyl-13-[(E)-2-pyridin-4-ylethenyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.

Molecular Properties

Compound Name2-ethyl-9-methyl-13-[(E)-2-pyridin-4-ylethenyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
PubChem CID5327625
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name2-ethyl-9-methyl-13-[(E)-2-pyridin-4-ylethenyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncc(/C=C/c3ccncc3)cc2C(=O)N(C)c2cccnc21
InChIInChI=1S/C21H19N5O/c1-3-26-19-17(21(27)25(2)18-5-4-10-23-20(18)26)13-16(14-24-19)7-6-15-8-11-22-12-9-15/h4-14H,3H2,1-2H3/b7-6+
InChIKeyXIIIMVPYQFDGBH-VOTSOKGWSA-N
XLogP3.79
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-ethyl-9-methyl-13-[(E)-2-pyridin-4-ylethenyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-9-methyl-13-[(E)-2-pyridin-4-ylethenyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The IUPAC name of 2-ethyl-9-methyl-13-[(E)-2-pyridin-4-ylethenyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 5327625) is 2-ethyl-9-methyl-13-[(E)-2-pyridin-4-ylethenyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.
What is the SMILES notation for 2-ethyl-9-methyl-13-[(E)-2-pyridin-4-ylethenyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The canonical SMILES for 2-ethyl-9-methyl-13-[(E)-2-pyridin-4-ylethenyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is CCN1c2ncc(/C=C/c3ccncc3)cc2C(=O)N(C)c2cccnc21.
What is the InChIKey of 2-ethyl-9-methyl-13-[(E)-2-pyridin-4-ylethenyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The InChIKey is XIIIMVPYQFDGBH-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H19N5O/c1-3-26-19-17(21(27)25(2)18-5-4-10-23-20(18)26)13-16(14-24-19)7-6-15-8-11-22-12-9-15/h4-14H,3H2,1-2H3/b7-6+.
What are the key properties of 2-ethyl-9-methyl-13-[(E)-2-pyridin-4-ylethenyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
2-ethyl-9-methyl-13-[(E)-2-pyridin-4-ylethenyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one has a molecular weight of 357.42 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-9-methyl-13-[(E)-2-pyridin-4-ylethenyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is sourced from PubChem (CID 5327625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).