methyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate

C20H24N2O2 — CID 11088635

IUPACmethyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate
SMILESC/C=C1/CN2CC[C@@H]3c4ccccc4N4[C@@H]3[C@@H]2C[C@@H]1[C@H]4C(=O)OC
InChIInChI=1S/C20H24N2O2/c1-3-12-11-21-9-8-14-13-6-4-5-7-16(13)22-18(14)17(21)10-15(12)19(22)20(23)24-2/h3-7,14-15,17-19H,8-11H2,1-2H3/b12-3-/t14-,15+,17+,18+,19+/m1/s1
InChIKeyNDMCSKPJAMKSOO-INWQSEFJSA-N
MW324.42 g/mol
LogP2.55
Rot. Bonds1

About methyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate

methyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate (PubChem CID 11088635) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is methyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate.

Molecular Properties

Compound Namemethyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate
PubChem CID11088635
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Namemethyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate
SMILESC/C=C1/CN2CC[C@@H]3c4ccccc4N4[C@@H]3[C@@H]2C[C@@H]1[C@H]4C(=O)OC
InChIInChI=1S/C20H24N2O2/c1-3-12-11-21-9-8-14-13-6-4-5-7-16(13)22-18(14)17(21)10-15(12)19(22)20(23)24-2/h3-7,14-15,17-19H,8-11H2,1-2H3/b12-3-/t14-,15+,17+,18+,19+/m1/s1
InChIKeyNDMCSKPJAMKSOO-INWQSEFJSA-N
XLogP2.55
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate?
The IUPAC name of methyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate (CID 11088635) is methyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate.
What is the SMILES notation for methyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate?
The canonical SMILES for methyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate is C/C=C1/CN2CC[C@@H]3c4ccccc4N4[C@@H]3[C@@H]2C[C@@H]1[C@H]4C(=O)OC.
What is the InChIKey of methyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate?
The InChIKey is NDMCSKPJAMKSOO-INWQSEFJSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-3-12-11-21-9-8-14-13-6-4-5-7-16(13)22-18(14)17(21)10-15(12)19(22)20(23)24-2/h3-7,14-15,17-19H,8-11H2,1-2H3/b12-3-/t14-,15+,17+,18+,19+/m1/s1.
What are the key properties of methyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate?
methyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate is sourced from PubChem (CID 11088635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).