methyl 13-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.01,9.03,8.014,17]octadeca-3,5,7-triene-10-carboxylate

C20H22N2O3 — CID 163001300

IUPACmethyl 13-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.01,9.03,8.014,17]octadeca-3,5,7-triene-10-carboxylate
SMILESCC=C1CC2CC3N1CCC31C(=O)c3ccccc3N1C2C(=O)OC
InChIInChI=1S/C20H22N2O3/c1-3-13-10-12-11-16-20(8-9-21(13)16)18(23)14-6-4-5-7-15(14)22(20)17(12)19(24)25-2/h3-7,12,16-17H,8-11H2,1-2H3
InChIKeyRLYVFQYPWUGRNE-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.37
Rot. Bonds1

About methyl 13-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.01,9.03,8.014,17]octadeca-3,5,7-triene-10-carboxylate

methyl 13-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.01,9.03,8.014,17]octadeca-3,5,7-triene-10-carboxylate (PubChem CID 163001300) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is methyl 13-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.01,9.03,8.014,17]octadeca-3,5,7-triene-10-carboxylate.

Molecular Properties

Compound Namemethyl 13-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.01,9.03,8.014,17]octadeca-3,5,7-triene-10-carboxylate
PubChem CID163001300
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Namemethyl 13-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.01,9.03,8.014,17]octadeca-3,5,7-triene-10-carboxylate
SMILESCC=C1CC2CC3N1CCC31C(=O)c3ccccc3N1C2C(=O)OC
InChIInChI=1S/C20H22N2O3/c1-3-13-10-12-11-16-20(8-9-21(13)16)18(23)14-6-4-5-7-15(14)22(20)17(12)19(24)25-2/h3-7,12,16-17H,8-11H2,1-2H3
InChIKeyRLYVFQYPWUGRNE-UHFFFAOYSA-N
XLogP2.37
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 13-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.01,9.03,8.014,17]octadeca-3,5,7-triene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 13-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.01,9.03,8.014,17]octadeca-3,5,7-triene-10-carboxylate?
The IUPAC name of methyl 13-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.01,9.03,8.014,17]octadeca-3,5,7-triene-10-carboxylate (CID 163001300) is methyl 13-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.01,9.03,8.014,17]octadeca-3,5,7-triene-10-carboxylate.
What is the SMILES notation for methyl 13-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.01,9.03,8.014,17]octadeca-3,5,7-triene-10-carboxylate?
The canonical SMILES for methyl 13-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.01,9.03,8.014,17]octadeca-3,5,7-triene-10-carboxylate is CC=C1CC2CC3N1CCC31C(=O)c3ccccc3N1C2C(=O)OC.
What is the InChIKey of methyl 13-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.01,9.03,8.014,17]octadeca-3,5,7-triene-10-carboxylate?
The InChIKey is RLYVFQYPWUGRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-3-13-10-12-11-16-20(8-9-21(13)16)18(23)14-6-4-5-7-15(14)22(20)17(12)19(24)25-2/h3-7,12,16-17H,8-11H2,1-2H3.
What are the key properties of methyl 13-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.01,9.03,8.014,17]octadeca-3,5,7-triene-10-carboxylate?
methyl 13-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.01,9.03,8.014,17]octadeca-3,5,7-triene-10-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.01,9.03,8.014,17]octadeca-3,5,7-triene-10-carboxylate is sourced from PubChem (CID 163001300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).