[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

C28H35N3O7 — CID 163135813

IUPAC[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
SMILESCC=C(CNCC)C(=O)OC1Cc2c(cc3oc(CO)cc(=O)c3c2O)OC1(C)CCC1=CNC(N)C=C1
InChIInChI=1S/C28H35N3O7/c1-4-17(14-30-5-2)27(35)37-23-11-19-21(12-22-25(26(19)34)20(33)10-18(15-32)36-22)38-28(23,3)9-8-16-6-7-24(29)31-13-16/h4,6-7,10,12-13,23-24,30-32,34H,5,8-9,11,14-15,29H2,1-3H3
InChIKeyHXAOYUSDVAGHBB-UHFFFAOYSA-N
MW525.60 g/mol
LogP2.26
Rot. Bonds9

About [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

[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 (PubChem CID 163135813) has the molecular formula C28H35N3O7 and a molecular weight of 525.60 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163135813
Molecular FormulaC28H35N3O7
Molecular Weight525.60 g/mol
Exact Mass525.25
IUPAC Name[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
SMILESCC=C(CNCC)C(=O)OC1Cc2c(cc3oc(CO)cc(=O)c3c2O)OC1(C)CCC1=CNC(N)C=C1
InChIInChI=1S/C28H35N3O7/c1-4-17(14-30-5-2)27(35)37-23-11-19-21(12-22-25(26(19)34)20(33)10-18(15-32)36-22)38-28(23,3)9-8-16-6-7-24(29)31-13-16/h4,6-7,10,12-13,23-24,30-32,34H,5,8-9,11,14-15,29H2,1-3H3
InChIKeyHXAOYUSDVAGHBB-UHFFFAOYSA-N
XLogP2.26
TPSA156.28 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 52.26
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-(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
[5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-(ethylaminomethyl)but-2-enoate
CID 162793989
[(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-(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-[(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-[(2-amino-1,2-dihydropyridin-5-yl)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),4,8,16,20-hexaen-11-yl] 2-[2-(methylamino)ethyl]but-2-enoate
CID 163126211
[(1R,13S,14S,24R,25S,34S,41R)-19,39-diamino-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] (Z)-2-(ethylaminomethyl)but-2-enoate
CID 163147889
[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
[(3S)-5-hydroxy-2,2-dimethyl-8-(2-methylbut-2-enoyloxymethyl)-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
CID 162856261
[(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
[(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate
CID 5315865
(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 2-(3-hydroxypropyl)-3-methyloxirane-2-carboxylate
CID 162809350

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC=C(CNCC)C(=O)OC1Cc2c(cc3oc(CO)cc(=O)c3c2O)OC1(C)CCC1=CNC(N)C=C1.
What is the InChIKey of [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?
The InChIKey is HXAOYUSDVAGHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O7/c1-4-17(14-30-5-2)27(35)37-23-11-19-21(12-22-25(26(19)34)20(33)10-18(15-32)36-22)38-28(23,3)9-8-16-6-7-24(29)31-13-16/h4,6-7,10,12-13,23-24,30-32,34H,5,8-9,11,14-15,29H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 525.60 g/mol, XLogP of 2.26, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 163135813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).