ethyl 5-[3-(furan-2-ylmethylamino)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

C25H28N2O9 — CID 91973616

IUPACethyl 5-[3-(furan-2-ylmethylamino)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(=O)c(C(CC(=O)NCc2ccco2)c2cc(OC)c(OC)c(OC)c2)c1O
InChIInChI=1S/C25H28N2O9/c1-5-35-25(31)17-13-27-24(30)21(22(17)29)16(11-20(28)26-12-15-7-6-8-36-15)14-9-18(32-2)23(34-4)19(10-14)33-3/h6-10,13,16H,5,11-12H2,1-4H3,(H,26,28)(H2,27,29,30)
InChIKeyHBOOKVKAHNIOOV-UHFFFAOYSA-N
MW500.50 g/mol
LogP2.71
Rot. Bonds11

About ethyl 5-[3-(furan-2-ylmethylamino)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

ethyl 5-[3-(furan-2-ylmethylamino)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 91973616) has the molecular formula C25H28N2O9 and a molecular weight of 500.50 g/mol. Its IUPAC name is ethyl 5-[3-(furan-2-ylmethylamino)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(furan-2-ylmethylamino)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
PubChem CID91973616
Molecular FormulaC25H28N2O9
Molecular Weight500.50 g/mol
Exact Mass500.18
IUPAC Nameethyl 5-[3-(furan-2-ylmethylamino)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(=O)c(C(CC(=O)NCc2ccco2)c2cc(OC)c(OC)c(OC)c2)c1O
InChIInChI=1S/C25H28N2O9/c1-5-35-25(31)17-13-27-24(30)21(22(17)29)16(11-20(28)26-12-15-7-6-8-36-15)14-9-18(32-2)23(34-4)19(10-14)33-3/h6-10,13,16H,5,11-12H2,1-4H3,(H,26,28)(H2,27,29,30)
InChIKeyHBOOKVKAHNIOOV-UHFFFAOYSA-N
XLogP2.71
TPSA149.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 5-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]-1-(3-hydroxy-4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 91973592
methyl 4-hydroxy-5-[3-methoxy-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-6-oxo-1H-pyridine-3-carboxylate
CID 102565052
ethyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 91973650
ethyl 5-[(1R)-3-[(3,4-dichlorophenyl)methylamino]-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 124896625
ethyl 5-[(1S)-3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 124896597
ethyl 5-[(1S)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 124896677
3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 171140225
ethyl 5-[(1S)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 124896722
(3S)-3-(5-ethoxycarbonyl-4-hydroxy-2-oxo-1H-pyridin-3-yl)-3-(2,4,5-trimethoxyphenyl)propanoic acid
CID 99989895
N-(furan-2-ylmethyl)-2-(2-methoxy-4,5-dimethylphenyl)acetamide
CID 110767919
methyl 5-[1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 102564931
(3S)-N-(furan-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methoxy-1H-indol-3-yl)propanamide
CID 97046148

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(furan-2-ylmethylamino)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[3-(furan-2-ylmethylamino)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (CID 91973616) is ethyl 5-[3-(furan-2-ylmethylamino)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-(furan-2-ylmethylamino)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[3-(furan-2-ylmethylamino)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c[nH]c(=O)c(C(CC(=O)NCc2ccco2)c2cc(OC)c(OC)c(OC)c2)c1O.
What is the InChIKey of ethyl 5-[3-(furan-2-ylmethylamino)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is HBOOKVKAHNIOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O9/c1-5-35-25(31)17-13-27-24(30)21(22(17)29)16(11-20(28)26-12-15-7-6-8-36-15)14-9-18(32-2)23(34-4)19(10-14)33-3/h6-10,13,16H,5,11-12H2,1-4H3,(H,26,28)(H2,27,29,30).
What are the key properties of ethyl 5-[3-(furan-2-ylmethylamino)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
ethyl 5-[3-(furan-2-ylmethylamino)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 500.50 g/mol, XLogP of 2.71, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(furan-2-ylmethylamino)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 91973616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).