dimethyl (1S,9S,11S)-8-acetyl-10-methylidene-8-azatetracyclo[7.5.0.01,11.02,7]tetradeca-2,4,6-triene-13,13-dicarboxylate

C20H21NO5 — CID 155931018

IUPACdimethyl (1S,9S,11S)-8-acetyl-10-methylidene-8-azatetracyclo[7.5.0.01,11.02,7]tetradeca-2,4,6-triene-13,13-dicarboxylate
SMILESC=C1[C@@H]2N(C(C)=O)c3ccccc3[C@@]23CC(C(=O)OC)(C(=O)OC)C[C@@H]13
InChIInChI=1S/C20H21NO5/c1-11-14-9-19(17(23)25-3,18(24)26-4)10-20(14)13-7-5-6-8-15(13)21(12(2)22)16(11)20/h5-8,14,16H,1,9-10H2,2-4H3/t14-,16-,20+/m0/s1
InChIKeyAFBDBKAROZXPQS-DKICVRJWSA-N
MW355.39 g/mol
LogP1.97
Rot. Bonds2

About dimethyl (1S,9S,11S)-8-acetyl-10-methylidene-8-azatetracyclo[7.5.0.01,11.02,7]tetradeca-2,4,6-triene-13,13-dicarboxylate

dimethyl (1S,9S,11S)-8-acetyl-10-methylidene-8-azatetracyclo[7.5.0.01,11.02,7]tetradeca-2,4,6-triene-13,13-dicarboxylate (PubChem CID 155931018) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is dimethyl (1S,9S,11S)-8-acetyl-10-methylidene-8-azatetracyclo[7.5.0.01,11.02,7]tetradeca-2,4,6-triene-13,13-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,9S,11S)-8-acetyl-10-methylidene-8-azatetracyclo[7.5.0.01,11.02,7]tetradeca-2,4,6-triene-13,13-dicarboxylate
PubChem CID155931018
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Namedimethyl (1S,9S,11S)-8-acetyl-10-methylidene-8-azatetracyclo[7.5.0.01,11.02,7]tetradeca-2,4,6-triene-13,13-dicarboxylate
SMILESC=C1[C@@H]2N(C(C)=O)c3ccccc3[C@@]23CC(C(=O)OC)(C(=O)OC)C[C@@H]13
InChIInChI=1S/C20H21NO5/c1-11-14-9-19(17(23)25-3,18(24)26-4)10-20(14)13-7-5-6-8-15(13)21(12(2)22)16(11)20/h5-8,14,16H,1,9-10H2,2-4H3/t14-,16-,20+/m0/s1
InChIKeyAFBDBKAROZXPQS-DKICVRJWSA-N
XLogP1.97
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (1S,9S,11S)-8-acetyl-10-methylidene-8-azatetracyclo[7.5.0.01,11.02,7]tetradeca-2,4,6-triene-13,13-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,9S,11S)-8-acetyl-10-methylidene-8-azatetracyclo[7.5.0.01,11.02,7]tetradeca-2,4,6-triene-13,13-dicarboxylate?
The IUPAC name of dimethyl (1S,9S,11S)-8-acetyl-10-methylidene-8-azatetracyclo[7.5.0.01,11.02,7]tetradeca-2,4,6-triene-13,13-dicarboxylate (CID 155931018) is dimethyl (1S,9S,11S)-8-acetyl-10-methylidene-8-azatetracyclo[7.5.0.01,11.02,7]tetradeca-2,4,6-triene-13,13-dicarboxylate.
What is the SMILES notation for dimethyl (1S,9S,11S)-8-acetyl-10-methylidene-8-azatetracyclo[7.5.0.01,11.02,7]tetradeca-2,4,6-triene-13,13-dicarboxylate?
The canonical SMILES for dimethyl (1S,9S,11S)-8-acetyl-10-methylidene-8-azatetracyclo[7.5.0.01,11.02,7]tetradeca-2,4,6-triene-13,13-dicarboxylate is C=C1[C@@H]2N(C(C)=O)c3ccccc3[C@@]23CC(C(=O)OC)(C(=O)OC)C[C@@H]13.
What is the InChIKey of dimethyl (1S,9S,11S)-8-acetyl-10-methylidene-8-azatetracyclo[7.5.0.01,11.02,7]tetradeca-2,4,6-triene-13,13-dicarboxylate?
The InChIKey is AFBDBKAROZXPQS-DKICVRJWSA-N. The full InChI is InChI=1S/C20H21NO5/c1-11-14-9-19(17(23)25-3,18(24)26-4)10-20(14)13-7-5-6-8-15(13)21(12(2)22)16(11)20/h5-8,14,16H,1,9-10H2,2-4H3/t14-,16-,20+/m0/s1.
What are the key properties of dimethyl (1S,9S,11S)-8-acetyl-10-methylidene-8-azatetracyclo[7.5.0.01,11.02,7]tetradeca-2,4,6-triene-13,13-dicarboxylate?
dimethyl (1S,9S,11S)-8-acetyl-10-methylidene-8-azatetracyclo[7.5.0.01,11.02,7]tetradeca-2,4,6-triene-13,13-dicarboxylate has a molecular weight of 355.39 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,9S,11S)-8-acetyl-10-methylidene-8-azatetracyclo[7.5.0.01,11.02,7]tetradeca-2,4,6-triene-13,13-dicarboxylate is sourced from PubChem (CID 155931018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).