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

C22H20N4O — CID 5327624

IUPAC2-ethyl-9-methyl-13-[(Z)-2-phenylethenyl]-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\c3ccccc3)cc2C(=O)N(C)c2cccnc21
InChIInChI=1S/C22H20N4O/c1-3-26-20-18(22(27)25(2)19-10-7-13-23-21(19)26)14-17(15-24-20)12-11-16-8-5-4-6-9-16/h4-15H,3H2,1-2H3/b12-11-
InChIKeyAJCZKSKCXVCTMF-QXMHVHEDSA-N
MW356.43 g/mol
LogP4.39
Rot. Bonds3

About 2-ethyl-9-methyl-13-[(Z)-2-phenylethenyl]-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-[(Z)-2-phenylethenyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 5327624) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-ethyl-9-methyl-13-[(Z)-2-phenylethenyl]-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-[(Z)-2-phenylethenyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
PubChem CID5327624
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Name2-ethyl-9-methyl-13-[(Z)-2-phenylethenyl]-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\c3ccccc3)cc2C(=O)N(C)c2cccnc21
InChIInChI=1S/C22H20N4O/c1-3-26-20-18(22(27)25(2)19-10-7-13-23-21(19)26)14-17(15-24-20)12-11-16-8-5-4-6-9-16/h4-15H,3H2,1-2H3/b12-11-
InChIKeyAJCZKSKCXVCTMF-QXMHVHEDSA-N
XLogP4.39
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-9-methyl-13-[(Z)-2-phenylethenyl]-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-[(Z)-2-phenylethenyl]-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-[(Z)-2-phenylethenyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 5327624) is 2-ethyl-9-methyl-13-[(Z)-2-phenylethenyl]-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-[(Z)-2-phenylethenyl]-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-[(Z)-2-phenylethenyl]-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\c3ccccc3)cc2C(=O)N(C)c2cccnc21.
What is the InChIKey of 2-ethyl-9-methyl-13-[(Z)-2-phenylethenyl]-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 AJCZKSKCXVCTMF-QXMHVHEDSA-N. The full InChI is InChI=1S/C22H20N4O/c1-3-26-20-18(22(27)25(2)19-10-7-13-23-21(19)26)14-17(15-24-20)12-11-16-8-5-4-6-9-16/h4-15H,3H2,1-2H3/b12-11-.
What are the key properties of 2-ethyl-9-methyl-13-[(Z)-2-phenylethenyl]-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-[(Z)-2-phenylethenyl]-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 356.43 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-9-methyl-13-[(Z)-2-phenylethenyl]-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 5327624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).