methyl 13-ethylidene-5-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate

C21H24N2O3 — CID 74030970

IUPACmethyl 13-ethylidene-5-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate
SMILESCC=C1CN2CCC34C(=Nc5cc(OC)ccc53)C2CC1C4C(=O)OC
InChIInChI=1S/C21H24N2O3/c1-4-12-11-23-8-7-21-15-6-5-13(25-2)9-16(15)22-19(21)17(23)10-14(12)18(21)20(24)26-3/h4-6,9,14,17-18H,7-8,10-11H2,1-3H3
InChIKeyILYYHCVJSYAYRI-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.86
Rot. Bonds2

About methyl 13-ethylidene-5-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate

methyl 13-ethylidene-5-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate (PubChem CID 74030970) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl 13-ethylidene-5-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate.

Molecular Properties

Compound Namemethyl 13-ethylidene-5-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate
PubChem CID74030970
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namemethyl 13-ethylidene-5-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate
SMILESCC=C1CN2CCC34C(=Nc5cc(OC)ccc53)C2CC1C4C(=O)OC
InChIInChI=1S/C21H24N2O3/c1-4-12-11-23-8-7-21-15-6-5-13(25-2)9-16(15)22-19(21)17(23)10-14(12)18(21)20(24)26-3/h4-6,9,14,17-18H,7-8,10-11H2,1-3H3
InChIKeyILYYHCVJSYAYRI-UHFFFAOYSA-N
XLogP2.86
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 13-ethylidene-5-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 13-ethylidene-5-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate?
The IUPAC name of methyl 13-ethylidene-5-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate (CID 74030970) is methyl 13-ethylidene-5-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate.
What is the SMILES notation for methyl 13-ethylidene-5-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate?
The canonical SMILES for methyl 13-ethylidene-5-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate is CC=C1CN2CCC34C(=Nc5cc(OC)ccc53)C2CC1C4C(=O)OC.
What is the InChIKey of methyl 13-ethylidene-5-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate?
The InChIKey is ILYYHCVJSYAYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-4-12-11-23-8-7-21-15-6-5-13(25-2)9-16(15)22-19(21)17(23)10-14(12)18(21)20(24)26-3/h4-6,9,14,17-18H,7-8,10-11H2,1-3H3.
What are the key properties of methyl 13-ethylidene-5-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate?
methyl 13-ethylidene-5-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-ethylidene-5-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate is sourced from PubChem (CID 74030970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).