methyl 4,5-bis[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylate

C27H27NO8 — CID 141195590

IUPACmethyl 4,5-bis[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)C1CC2(C(=O)/C=C/c3ccc(O)c(O)c3)CCN1CC2C(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C27H27NO8/c1-36-26(35)19-14-27(25(34)9-5-17-4-8-22(31)24(33)13-17)10-11-28(19)15-18(27)20(29)6-2-16-3-7-21(30)23(32)12-16/h2-9,12-13,18-19,30-33H,10-11,14-15H2,1H3/b6-2+,9-5+
InChIKeyMLVFQWUNJRVQFD-VDESZNBCSA-N
MW493.51 g/mol
LogP2.63
Rot. Bonds7

About methyl 4,5-bis[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylate

methyl 4,5-bis[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 141195590) has the molecular formula C27H27NO8 and a molecular weight of 493.51 g/mol. Its IUPAC name is methyl 4,5-bis[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-bis[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID141195590
Molecular FormulaC27H27NO8
Molecular Weight493.51 g/mol
Exact Mass493.17
IUPAC Namemethyl 4,5-bis[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)C1CC2(C(=O)/C=C/c3ccc(O)c(O)c3)CCN1CC2C(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C27H27NO8/c1-36-26(35)19-14-27(25(34)9-5-17-4-8-22(31)24(33)13-17)10-11-28(19)15-18(27)20(29)6-2-16-3-7-21(30)23(32)12-16/h2-9,12-13,18-19,30-33H,10-11,14-15H2,1H3/b6-2+,9-5+
InChIKeyMLVFQWUNJRVQFD-VDESZNBCSA-N
XLogP2.63
TPSA144.60 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4,5-bis[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylate with MolForge

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Related Compounds

5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid
CID 141108952
2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid;hydrate
CID 141141440
trans-methyl (3R,5R)-1-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylate
CID 163194771
methyl (1R,2S,3S,4R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexane-1-carboxylate
CID 163097613
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 68977211
methyl 4-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]benzoate
CID 163551722
1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one
CID 123620299
(E)-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 14989749
methyl 1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydroindole-2-carboxylate
CID 175498967
methyl 1-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydroindole-2-carboxylate
CID 175498970
methyl 3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,2-dihydroxycyclohexane-1-carboxylate
CID 163030212

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-bis[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl 4,5-bis[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylate (CID 141195590) is methyl 4,5-bis[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl 4,5-bis[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl 4,5-bis[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylate is COC(=O)C1CC2(C(=O)/C=C/c3ccc(O)c(O)c3)CCN1CC2C(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of methyl 4,5-bis[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is MLVFQWUNJRVQFD-VDESZNBCSA-N. The full InChI is InChI=1S/C27H27NO8/c1-36-26(35)19-14-27(25(34)9-5-17-4-8-22(31)24(33)13-17)10-11-28(19)15-18(27)20(29)6-2-16-3-7-21(30)23(32)12-16/h2-9,12-13,18-19,30-33H,10-11,14-15H2,1H3/b6-2+,9-5+.
What are the key properties of methyl 4,5-bis[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylate?
methyl 4,5-bis[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 493.51 g/mol, XLogP of 2.63, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-bis[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 141195590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).