[2-[2-[2-(ethylamino)-1,2-dihydropyridin-5-yl]ethyl]-5-hydroxy-8-(hydroxymethyl)-10-(3-hydroxyphenyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate

C34H38N2O8 — CID 163120068

IUPAC[2-[2-[2-(ethylamino)-1,2-dihydropyridin-5-yl]ethyl]-5-hydroxy-8-(hydroxymethyl)-10-(3-hydroxyphenyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)CCC1=CNC(NCC)C=C1
InChIInChI=1S/C34H38N2O8/c1-5-19(3)33(41)43-26-16-24-30(40)29-25(39)15-23(18-37)42-32(29)28(21-8-7-9-22(38)14-21)31(24)44-34(26,4)13-12-20-10-11-27(35-6-2)36-17-20/h5,7-11,14-15,17,26-27,35-38,40H,6,12-13,16,18H2,1-4H3
InChIKeyBEZNPXFYBKITRV-UHFFFAOYSA-N
MW602.68 g/mol
LogP4.69
Rot. Bonds9

About [2-[2-[2-(ethylamino)-1,2-dihydropyridin-5-yl]ethyl]-5-hydroxy-8-(hydroxymethyl)-10-(3-hydroxyphenyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate

[2-[2-[2-(ethylamino)-1,2-dihydropyridin-5-yl]ethyl]-5-hydroxy-8-(hydroxymethyl)-10-(3-hydroxyphenyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate (PubChem CID 163120068) has the molecular formula C34H38N2O8 and a molecular weight of 602.68 g/mol. Its IUPAC name is [2-[2-[2-(ethylamino)-1,2-dihydropyridin-5-yl]ethyl]-5-hydroxy-8-(hydroxymethyl)-10-(3-hydroxyphenyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[2-[2-[2-(ethylamino)-1,2-dihydropyridin-5-yl]ethyl]-5-hydroxy-8-(hydroxymethyl)-10-(3-hydroxyphenyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate
PubChem CID163120068
Molecular FormulaC34H38N2O8
Molecular Weight602.68 g/mol
Exact Mass602.26
IUPAC Name[2-[2-[2-(ethylamino)-1,2-dihydropyridin-5-yl]ethyl]-5-hydroxy-8-(hydroxymethyl)-10-(3-hydroxyphenyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)CCC1=CNC(NCC)C=C1
InChIInChI=1S/C34H38N2O8/c1-5-19(3)33(41)43-26-16-24-30(40)29-25(39)15-23(18-37)42-32(29)28(21-8-7-9-22(38)14-21)31(24)44-34(26,4)13-12-20-10-11-27(35-6-2)36-17-20/h5,7-11,14-15,17,26-27,35-38,40H,6,12-13,16,18H2,1-4H3
InChIKeyBEZNPXFYBKITRV-UHFFFAOYSA-N
XLogP4.69
TPSA150.49 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.68
LogP ≤ 54.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-10-(3-hydroxyphenyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate
CID 162793551
[(2S,3R)-2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-10-[(1R)-1-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate
CID 163132875
[2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-(ethylaminomethyl)but-2-enoate
CID 163135813
[(2S,3R)-10-[(5S,6R)-1-amino-6-(3-hydroxyphenyl)-5,6-dihydroisoquinolin-5-yl]-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate
CID 163070160
[(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-10-(2-phenylethyl)-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate
CID 163090245
[2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-[2-(methylamino)ethyl]but-2-enoate
CID 163165674
[17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-22-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-4-(hydroxymethyl)-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-methylbut-2-enoate
CID 163149554
[18-(6-amino-1,2-dihydropyridin-4-yl)-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] 2-methylbut-2-enoate
CID 163150791
[(1S,2R,12R,20S,31R)-7,15-diamino-28-hydroxy-24-(hydroxymethyl)-20-[(3-hydroxyphenyl)methyl]-1-methyl-26-oxo-23,32-dioxa-6,16-diazaheptacyclo[19.10.2.02,12.04,9.014,19.022,27.029,33]tritriaconta-4,8,14,18,21(33),22(27),24,28-octaen-31-yl] (Z)-2-methylbut-2-enoate
CID 163167746
[(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-2-(3-hydroxyphenyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-(ethylaminomethyl)but-2-enoate
CID 162794774
[(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate
CID 162793550
[(11S,12S,22R)-17-amino-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16(21),17,19-heptaen-11-yl] 2-methylbut-2-enoate
CID 162806909

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-(ethylamino)-1,2-dihydropyridin-5-yl]ethyl]-5-hydroxy-8-(hydroxymethyl)-10-(3-hydroxyphenyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate?
The IUPAC name of [2-[2-[2-(ethylamino)-1,2-dihydropyridin-5-yl]ethyl]-5-hydroxy-8-(hydroxymethyl)-10-(3-hydroxyphenyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate (CID 163120068) is [2-[2-[2-(ethylamino)-1,2-dihydropyridin-5-yl]ethyl]-5-hydroxy-8-(hydroxymethyl)-10-(3-hydroxyphenyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [2-[2-[2-(ethylamino)-1,2-dihydropyridin-5-yl]ethyl]-5-hydroxy-8-(hydroxymethyl)-10-(3-hydroxyphenyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate?
The canonical SMILES for [2-[2-[2-(ethylamino)-1,2-dihydropyridin-5-yl]ethyl]-5-hydroxy-8-(hydroxymethyl)-10-(3-hydroxyphenyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)CCC1=CNC(NCC)C=C1.
What is the InChIKey of [2-[2-[2-(ethylamino)-1,2-dihydropyridin-5-yl]ethyl]-5-hydroxy-8-(hydroxymethyl)-10-(3-hydroxyphenyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate?
The InChIKey is BEZNPXFYBKITRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O8/c1-5-19(3)33(41)43-26-16-24-30(40)29-25(39)15-23(18-37)42-32(29)28(21-8-7-9-22(38)14-21)31(24)44-34(26,4)13-12-20-10-11-27(35-6-2)36-17-20/h5,7-11,14-15,17,26-27,35-38,40H,6,12-13,16,18H2,1-4H3.
What are the key properties of [2-[2-[2-(ethylamino)-1,2-dihydropyridin-5-yl]ethyl]-5-hydroxy-8-(hydroxymethyl)-10-(3-hydroxyphenyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate?
[2-[2-[2-(ethylamino)-1,2-dihydropyridin-5-yl]ethyl]-5-hydroxy-8-(hydroxymethyl)-10-(3-hydroxyphenyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate has a molecular weight of 602.68 g/mol, XLogP of 4.69, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-(ethylamino)-1,2-dihydropyridin-5-yl]ethyl]-5-hydroxy-8-(hydroxymethyl)-10-(3-hydroxyphenyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 163120068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).