4-[[4-[(Z)-3-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-iminobut-2-en-2-yl]phenyl]methyl]piperazine-1-carboxylic acid;5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one

C47H54N4O11 — CID 144807633

IUPAC4-[[4-[(Z)-3-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-iminobut-2-en-2-yl]phenyl]methyl]piperazine-1-carboxylic acid;5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
SMILESCOc1cc(C2c3cc4c(cc3CC3COC(=O)C32)OCO4)cc(OC)c1OC.[H]/N=C(C(=C(/C)N)/c1ccc(CN2CCN(C(=O)O)CC2)cc1)\c1cc(C(C)C)c(O)cc1O
InChIInChI=1S/C25H32N4O4.C22H22O7/c1-15(2)19-12-20(22(31)13-21(19)30)24(27)23(16(3)26)18-6-4-17(5-7-18)14-28-8-10-29(11-9-28)25(32)33;1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h4-7,12-13,15,27,30-31H,8-11,14,26H2,1-3H3,(H,32,33);5-8,13,19-20H,4,9-10H2,1-3H3/b23-16-,27-24+;
InChIKeyRAHLEUNUCFSLMR-WXAARSRQSA-N
MW850.97 g/mol
LogP6.69
Rot. Bonds10

About 4-[[4-[(Z)-3-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-iminobut-2-en-2-yl]phenyl]methyl]piperazine-1-carboxylic acid;5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one

4-[[4-[(Z)-3-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-iminobut-2-en-2-yl]phenyl]methyl]piperazine-1-carboxylic acid;5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one (PubChem CID 144807633) has the molecular formula C47H54N4O11 and a molecular weight of 850.97 g/mol. Its IUPAC name is 4-[[4-[(Z)-3-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-iminobut-2-en-2-yl]phenyl]methyl]piperazine-1-carboxylic acid;5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one.

Molecular Properties

Compound Name4-[[4-[(Z)-3-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-iminobut-2-en-2-yl]phenyl]methyl]piperazine-1-carboxylic acid;5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
PubChem CID144807633
Molecular FormulaC47H54N4O11
Molecular Weight850.97 g/mol
Exact Mass850.38
IUPAC Name4-[[4-[(Z)-3-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-iminobut-2-en-2-yl]phenyl]methyl]piperazine-1-carboxylic acid;5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
SMILESCOc1cc(C2c3cc4c(cc3CC3COC(=O)C32)OCO4)cc(OC)c1OC.[H]/N=C(C(=C(/C)N)/c1ccc(CN2CCN(C(=O)O)CC2)cc1)\c1cc(C(C)C)c(O)cc1O
InChIInChI=1S/C25H32N4O4.C22H22O7/c1-15(2)19-12-20(22(31)13-21(19)30)24(27)23(16(3)26)18-6-4-17(5-7-18)14-28-8-10-29(11-9-28)25(32)33;1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h4-7,12-13,15,27,30-31H,8-11,14,26H2,1-3H3,(H,32,33);5-8,13,19-20H,4,9-10H2,1-3H3/b23-16-,27-24+;
InChIKeyRAHLEUNUCFSLMR-WXAARSRQSA-N
XLogP6.69
TPSA206.56 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.97
LogP ≤ 56.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[[4-[(Z)-3-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-iminobut-2-en-2-yl]phenyl]methyl]piperazine-1-carboxylic acid;5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one with MolForge

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Related Compounds

[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate
CID 137048706
(5R,5aR)-5-(3,4-dihydroxy-5-methoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 10429221
(5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;(5R,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 68740894
[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazine-1-carboxylate
CID 136948557
(3aS,4R,9aR)-6,7-dihydroxy-4-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one
CID 10937909
[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] N-phenylcarbamate
CID 10141899
5-[4-[2-(4-aminophenyl)ethyl]-3,5-dimethoxyphenyl]-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 171535272
methyl (5R,5aS,8aR)-6-oxo-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole-2-carboxylate
CID 11123318
(5aS,8aR,9S)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 11864334
(5aS,8aR,9R)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 6713270
[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (2S)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoate
CID 57382192
CID 52941740
CID 52941740

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(Z)-3-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-iminobut-2-en-2-yl]phenyl]methyl]piperazine-1-carboxylic acid;5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one?
The IUPAC name of 4-[[4-[(Z)-3-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-iminobut-2-en-2-yl]phenyl]methyl]piperazine-1-carboxylic acid;5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one (CID 144807633) is 4-[[4-[(Z)-3-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-iminobut-2-en-2-yl]phenyl]methyl]piperazine-1-carboxylic acid;5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one.
What is the SMILES notation for 4-[[4-[(Z)-3-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-iminobut-2-en-2-yl]phenyl]methyl]piperazine-1-carboxylic acid;5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one?
The canonical SMILES for 4-[[4-[(Z)-3-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-iminobut-2-en-2-yl]phenyl]methyl]piperazine-1-carboxylic acid;5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one is COc1cc(C2c3cc4c(cc3CC3COC(=O)C32)OCO4)cc(OC)c1OC.[H]/N=C(C(=C(/C)N)/c1ccc(CN2CCN(C(=O)O)CC2)cc1)\c1cc(C(C)C)c(O)cc1O.
What is the InChIKey of 4-[[4-[(Z)-3-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-iminobut-2-en-2-yl]phenyl]methyl]piperazine-1-carboxylic acid;5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one?
The InChIKey is RAHLEUNUCFSLMR-WXAARSRQSA-N. The full InChI is InChI=1S/C25H32N4O4.C22H22O7/c1-15(2)19-12-20(22(31)13-21(19)30)24(27)23(16(3)26)18-6-4-17(5-7-18)14-28-8-10-29(11-9-28)25(32)33;1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h4-7,12-13,15,27,30-31H,8-11,14,26H2,1-3H3,(H,32,33);5-8,13,19-20H,4,9-10H2,1-3H3/b23-16-,27-24+;.
What are the key properties of 4-[[4-[(Z)-3-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-iminobut-2-en-2-yl]phenyl]methyl]piperazine-1-carboxylic acid;5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one?
4-[[4-[(Z)-3-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-iminobut-2-en-2-yl]phenyl]methyl]piperazine-1-carboxylic acid;5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one has a molecular weight of 850.97 g/mol, XLogP of 6.69, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(Z)-3-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-iminobut-2-en-2-yl]phenyl]methyl]piperazine-1-carboxylic acid;5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one is sourced from PubChem (CID 144807633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).