2-ethyl-9-methyl-5-(propylideneamino)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

C17H19N5O — CID 54252777

IUPAC2-ethyl-9-methyl-5-(propylideneamino)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCC/C=N/c1ccc2c(n1)N(CC)c1ncccc1C(=O)N2C
InChIInChI=1S/C17H19N5O/c1-4-10-18-14-9-8-13-16(20-14)22(5-2)15-12(7-6-11-19-15)17(23)21(13)3/h6-11H,4-5H2,1-3H3/b18-10+
InChIKeyQXYCLWUHCHQYEC-VCHYOVAHSA-N
MW309.37 g/mol
LogP3.34
Rot. Bonds3

About 2-ethyl-9-methyl-5-(propylideneamino)-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-5-(propylideneamino)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 54252777) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-ethyl-9-methyl-5-(propylideneamino)-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-5-(propylideneamino)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
PubChem CID54252777
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name2-ethyl-9-methyl-5-(propylideneamino)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCC/C=N/c1ccc2c(n1)N(CC)c1ncccc1C(=O)N2C
InChIInChI=1S/C17H19N5O/c1-4-10-18-14-9-8-13-16(20-14)22(5-2)15-12(7-6-11-19-15)17(23)21(13)3/h6-11H,4-5H2,1-3H3/b18-10+
InChIKeyQXYCLWUHCHQYEC-VCHYOVAHSA-N
XLogP3.34
TPSA61.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-9-methyl-5-(propylideneamino)-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-5-(propylideneamino)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 54252777) is 2-ethyl-9-methyl-5-(propylideneamino)-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-5-(propylideneamino)-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-5-(propylideneamino)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is CC/C=N/c1ccc2c(n1)N(CC)c1ncccc1C(=O)N2C.
What is the InChIKey of 2-ethyl-9-methyl-5-(propylideneamino)-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 QXYCLWUHCHQYEC-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H19N5O/c1-4-10-18-14-9-8-13-16(20-14)22(5-2)15-12(7-6-11-19-15)17(23)21(13)3/h6-11H,4-5H2,1-3H3/b18-10+.
What are the key properties of 2-ethyl-9-methyl-5-(propylideneamino)-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-5-(propylideneamino)-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 309.37 g/mol, XLogP of 3.34, 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-5-(propylideneamino)-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 54252777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).