[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

C32H32N2O8 — CID 162793551

IUPAC[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
SMILESCC=C(C)C(=O)OC1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)CCc1ccc(N)nc1
InChIInChI=1S/C32H32N2O8/c1-4-17(2)31(39)41-24-14-22-28(38)27-23(37)13-21(16-35)40-30(27)26(19-6-5-7-20(36)12-19)29(22)42-32(24,3)11-10-18-8-9-25(33)34-15-18/h4-9,12-13,15,24,35-36,38H,10-11,14,16H2,1-3H3,(H2,33,34)
InChIKeySRHSJOMWPRCIPD-UHFFFAOYSA-N
MW572.61 g/mol
LogP4.55
Rot. Bonds7

About [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

[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 (PubChem CID 162793551) has the molecular formula C32H32N2O8 and a molecular weight of 572.61 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID162793551
Molecular FormulaC32H32N2O8
Molecular Weight572.61 g/mol
Exact Mass572.22
IUPAC Name[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
SMILESCC=C(C)C(=O)OC1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)CCc1ccc(N)nc1
InChIInChI=1S/C32H32N2O8/c1-4-17(2)31(39)41-24-14-22-28(38)27-23(37)13-21(16-35)40-30(27)26(19-6-5-7-20(36)12-19)29(22)42-32(24,3)11-10-18-8-9-25(33)34-15-18/h4-9,12-13,15,24,35-36,38H,10-11,14,16H2,1-3H3,(H2,33,34)
InChIKeySRHSJOMWPRCIPD-UHFFFAOYSA-N
XLogP4.55
TPSA165.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.61
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(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]-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
[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
[(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-(hydroxymethyl)but-2-enoate
CID 163080706
[(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
[17-amino-13-[(6-amino-3-pyridinyl)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(21),17,19-heptaen-11-yl] 2-methylbut-2-enoate
CID 162793563
[(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
[17-amino-13-[(6-amino-3-pyridinyl)methyl]-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-(ethylaminomethyl)but-2-enoate
CID 162845543
[10-[1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate
CID 162806688
[(3S)-10-[(1R)-1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate
CID 162806690
[(1S,13S,14R,16S,32R)-30-amino-14-[(6-amino-3-pyridinyl)methyl]-9,22-dihydroxy-5-(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-29-azaheptacyclo[14.9.6.210,13.02,11.03,8.019,24.026,31]tritriaconta-2(11),3(8),5,9,19(24),20,22,26(31),27,29-decaen-32-yl] (Z)-2-(hydroxymethyl)but-2-enoate
CID 162876170

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC=C(C)C(=O)OC1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)CCc1ccc(N)nc1.
What is the InChIKey of [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?
The InChIKey is SRHSJOMWPRCIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O8/c1-4-17(2)31(39)41-24-14-22-28(38)27-23(37)13-21(16-35)40-30(27)26(19-6-5-7-20(36)12-19)29(22)42-32(24,3)11-10-18-8-9-25(33)34-15-18/h4-9,12-13,15,24,35-36,38H,10-11,14,16H2,1-3H3,(H2,33,34).
What are the key properties of [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?
[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 has a molecular weight of 572.61 g/mol, XLogP of 4.55, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 162793551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).