methyl (E)-3-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)prop-2-enoate

C18H18N4O3 — CID 5327623

IUPACmethyl (E)-3-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)prop-2-enoate
SMILESCCN1c2ncc(/C=C/C(=O)OC)cc2C(=O)N(C)c2cccnc21
InChIInChI=1S/C18H18N4O3/c1-4-22-16-13(10-12(11-20-16)7-8-15(23)25-3)18(24)21(2)14-6-5-9-19-17(14)22/h5-11H,4H2,1-3H3/b8-7+
InChIKeyCQGZGOVBDYINLW-BQYQJAHWSA-N
MW338.37 g/mol
LogP2.41
Rot. Bonds3

About methyl (E)-3-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)prop-2-enoate

methyl (E)-3-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)prop-2-enoate (PubChem CID 5327623) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is methyl (E)-3-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)prop-2-enoate
PubChem CID5327623
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Namemethyl (E)-3-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)prop-2-enoate
SMILESCCN1c2ncc(/C=C/C(=O)OC)cc2C(=O)N(C)c2cccnc21
InChIInChI=1S/C18H18N4O3/c1-4-22-16-13(10-12(11-20-16)7-8-15(23)25-3)18(24)21(2)14-6-5-9-19-17(14)22/h5-11H,4H2,1-3H3/b8-7+
InChIKeyCQGZGOVBDYINLW-BQYQJAHWSA-N
XLogP2.41
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)prop-2-enoate (CID 5327623) is methyl (E)-3-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)prop-2-enoate is CCN1c2ncc(/C=C/C(=O)OC)cc2C(=O)N(C)c2cccnc21.
What is the InChIKey of methyl (E)-3-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)prop-2-enoate?
The InChIKey is CQGZGOVBDYINLW-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-4-22-16-13(10-12(11-20-16)7-8-15(23)25-3)18(24)21(2)14-6-5-9-19-17(14)22/h5-11H,4H2,1-3H3/b8-7+.
What are the key properties of methyl (E)-3-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)prop-2-enoate?
methyl (E)-3-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)prop-2-enoate has a molecular weight of 338.37 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)prop-2-enoate is sourced from PubChem (CID 5327623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).