dimethyl (1R,9S,14S)-14-ethenyl-8-methyl-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-16,16-dicarboxylate

C22H27NO4 — CID 11824795

IUPACdimethyl (1R,9S,14S)-14-ethenyl-8-methyl-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-16,16-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC)(C(=O)OC)[C@]23CCCC[C@]12c1ccccc1N3C
InChIInChI=1S/C22H27NO4/c1-5-15-14-21(18(24)26-3,19(25)27-4)22-13-9-8-12-20(15,22)16-10-6-7-11-17(16)23(22)2/h5-7,10-11,15H,1,8-9,12-14H2,2-4H3/t15-,20-,22+/m1/s1
InChIKeyMSHUOFIZBKYIAR-QPJICYPMSA-N
MW369.46 g/mol
LogP3.23
Rot. Bonds3

About dimethyl (1R,9S,14S)-14-ethenyl-8-methyl-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-16,16-dicarboxylate

dimethyl (1R,9S,14S)-14-ethenyl-8-methyl-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-16,16-dicarboxylate (PubChem CID 11824795) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is dimethyl (1R,9S,14S)-14-ethenyl-8-methyl-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-16,16-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,9S,14S)-14-ethenyl-8-methyl-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-16,16-dicarboxylate
PubChem CID11824795
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Namedimethyl (1R,9S,14S)-14-ethenyl-8-methyl-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-16,16-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC)(C(=O)OC)[C@]23CCCC[C@]12c1ccccc1N3C
InChIInChI=1S/C22H27NO4/c1-5-15-14-21(18(24)26-3,19(25)27-4)22-13-9-8-12-20(15,22)16-10-6-7-11-17(16)23(22)2/h5-7,10-11,15H,1,8-9,12-14H2,2-4H3/t15-,20-,22+/m1/s1
InChIKeyMSHUOFIZBKYIAR-QPJICYPMSA-N
XLogP3.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.23
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 (1R,9S,14S)-14-ethenyl-8-methyl-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-16,16-dicarboxylate with MolForge

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Related Compounds

dimethyl (1R,9S,14S)-8-methyl-14-[(E)-2-phenylethenyl]-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-16,16-dicarboxylate
CID 10906392
cis-methyl (1R,2R)-1-benzamido-2-ethenylcyclopropane-1-carboxylate
CID 102145889
15-O,15-O'-dimethyl 10-O-phenyl (1S,9S,13S)-13-(1,3-dimethylindol-2-yl)-8-methyl-8,10-diazatetracyclo[7.3.3.01,9.02,7]pentadeca-2,4,6-triene-10,15,15-tricarboxylate
CID 134947794
dimethyl tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-1,8-dicarboxylate
CID 102099332
methyl (1S,2R,3aR,4S,6aR)-2-ethenyl-4-hydroxy-1-phenyl-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate
CID 100995271
methyl (2R,3S)-3-ethenyl-2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylate
CID 101060305
dimethyl (1S,9S)-1-methyltricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
CID 71567947
dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
methyl 1-(2-fluorophenyl)cyclobutane-1-carboxylate
CID 75487964
methyl 3-bromo-1-methyl-2H-indazole-3-carboxylate
CID 174995815
dimethyl 18-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-2,18-dicarboxylate
CID 75010320
CID 132937224
CID 132937224

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,9S,14S)-14-ethenyl-8-methyl-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-16,16-dicarboxylate?
The IUPAC name of dimethyl (1R,9S,14S)-14-ethenyl-8-methyl-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-16,16-dicarboxylate (CID 11824795) is dimethyl (1R,9S,14S)-14-ethenyl-8-methyl-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-16,16-dicarboxylate.
What is the SMILES notation for dimethyl (1R,9S,14S)-14-ethenyl-8-methyl-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-16,16-dicarboxylate?
The canonical SMILES for dimethyl (1R,9S,14S)-14-ethenyl-8-methyl-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-16,16-dicarboxylate is C=C[C@@H]1CC(C(=O)OC)(C(=O)OC)[C@]23CCCC[C@]12c1ccccc1N3C.
What is the InChIKey of dimethyl (1R,9S,14S)-14-ethenyl-8-methyl-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-16,16-dicarboxylate?
The InChIKey is MSHUOFIZBKYIAR-QPJICYPMSA-N. The full InChI is InChI=1S/C22H27NO4/c1-5-15-14-21(18(24)26-3,19(25)27-4)22-13-9-8-12-20(15,22)16-10-6-7-11-17(16)23(22)2/h5-7,10-11,15H,1,8-9,12-14H2,2-4H3/t15-,20-,22+/m1/s1.
What are the key properties of dimethyl (1R,9S,14S)-14-ethenyl-8-methyl-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-16,16-dicarboxylate?
dimethyl (1R,9S,14S)-14-ethenyl-8-methyl-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-16,16-dicarboxylate has a molecular weight of 369.46 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,9S,14S)-14-ethenyl-8-methyl-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-16,16-dicarboxylate is sourced from PubChem (CID 11824795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).