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

C28H31NO4 — CID 10906392

IUPACdimethyl (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
SMILESCOC(=O)C1(C(=O)OC)C[C@@H](/C=C/c2ccccc2)[C@@]23CCCC[C@@]12N(C)c1ccccc13
InChIInChI=1S/C28H31NO4/c1-29-23-14-8-7-13-22(23)26-17-9-10-18-28(26,29)27(24(30)32-2,25(31)33-3)19-21(26)16-15-20-11-5-4-6-12-20/h4-8,11-16,21H,9-10,17-19H2,1-3H3/b16-15+/t21-,26-,28+/m1/s1
InChIKeyGAHHYNWRPSTTNR-WFERBOMTSA-N
MW445.56 g/mol
LogP4.75
Rot. Bonds4

About 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

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 (PubChem CID 10906392) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID10906392
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Namedimethyl (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
SMILESCOC(=O)C1(C(=O)OC)C[C@@H](/C=C/c2ccccc2)[C@@]23CCCC[C@@]12N(C)c1ccccc13
InChIInChI=1S/C28H31NO4/c1-29-23-14-8-7-13-22(23)26-17-9-10-18-28(26,29)27(24(30)32-2,25(31)33-3)19-21(26)16-15-20-11-5-4-6-12-20/h4-8,11-16,21H,9-10,17-19H2,1-3H3/b16-15+/t21-,26-,28+/m1/s1
InChIKeyGAHHYNWRPSTTNR-WFERBOMTSA-N
XLogP4.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
cis-methyl (1R,2R)-2-phenyl-1-(2-phenylethenyl)cyclopropane-1-carboxylate
CID 123994231
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
cis-dimethyl (2R,3S)-2-methyl-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate
CID 15348856
dimethyl 4-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylcyclopent-2-ene-1,1-dicarboxylate
CID 101420980
dimethyl 3-(benzenesulfonyl)-5-methyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1,1-dicarboxylate
CID 102187801
1-methyl-4'-(2-phenylethenyl)spiro[indole-3,5'-oxolane]-2,2'-dione
CID 141481958
trans-methyl (1S,2R)-2-phenyl-1-trimethylsilylcyclopropane-1-carboxylate
CID 44612781
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
methyl (3aS,4R,9aS,9bR)-1,3-dioxo-2-phenyl-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
CID 132539309
cis-(1S,3R)-1,2,2-trimethyl-3-(2-phenylethenyl)cyclopentane-1-carboxylic acid
CID 7054115
dimethyl tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-1,8-dicarboxylate
CID 102099332

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1(C(=O)OC)C[C@@H](/C=C/c2ccccc2)[C@@]23CCCC[C@@]12N(C)c1ccccc13.
What is the InChIKey of 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?
The InChIKey is GAHHYNWRPSTTNR-WFERBOMTSA-N. The full InChI is InChI=1S/C28H31NO4/c1-29-23-14-8-7-13-22(23)26-17-9-10-18-28(26,29)27(24(30)32-2,25(31)33-3)19-21(26)16-15-20-11-5-4-6-12-20/h4-8,11-16,21H,9-10,17-19H2,1-3H3/b16-15+/t21-,26-,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 445.56 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10906392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).