ethyl 5-[(1S)-3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

C30H36N2O8 — CID 124896597

IUPACethyl 5-[(1S)-3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(=O)c([C@@H](CC(=O)NCCc2ccc(OCC)c(OCC)c2)c2ccc(OC)cc2)c1O
InChIInChI=1S/C30H36N2O8/c1-5-38-24-13-8-19(16-25(24)39-6-2)14-15-31-26(33)17-22(20-9-11-21(37-4)12-10-20)27-28(34)23(18-32-29(27)35)30(36)40-7-3/h8-13,16,18,22H,5-7,14-15,17H2,1-4H3,(H,31,33)(H2,32,34,35)/t22-/m0/s1
InChIKeyAVNVOXWBGALZOM-QFIPXVFZSA-N
MW552.62 g/mol
LogP3.94
Rot. Bonds14

About ethyl 5-[(1S)-3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

ethyl 5-[(1S)-3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 124896597) has the molecular formula C30H36N2O8 and a molecular weight of 552.62 g/mol. Its IUPAC name is ethyl 5-[(1S)-3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1S)-3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
PubChem CID124896597
Molecular FormulaC30H36N2O8
Molecular Weight552.62 g/mol
Exact Mass552.25
IUPAC Nameethyl 5-[(1S)-3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(=O)c([C@@H](CC(=O)NCCc2ccc(OCC)c(OCC)c2)c2ccc(OC)cc2)c1O
InChIInChI=1S/C30H36N2O8/c1-5-38-24-13-8-19(16-25(24)39-6-2)14-15-31-26(33)17-22(20-9-11-21(37-4)12-10-20)27-28(34)23(18-32-29(27)35)30(36)40-7-3/h8-13,16,18,22H,5-7,14-15,17H2,1-4H3,(H,31,33)(H2,32,34,35)/t22-/m0/s1
InChIKeyAVNVOXWBGALZOM-QFIPXVFZSA-N
XLogP3.94
TPSA136.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.62
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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
(3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide
CID 124891621
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
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
methyl 5-[3-amino-1-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 110208200
(3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 124891299
3-amino-N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119948782
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methoxyphenoxy)butanamide
CID 26120273
methyl 5-[(1R)-3-amino-1-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 124917768
(2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 9372222
(3S)-3-(5-ethoxycarbonyl-4-hydroxy-2-oxo-1H-pyridin-3-yl)-3-(2,4,5-trimethoxyphenyl)propanoic acid
CID 99989895
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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1S)-3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[(1S)-3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (CID 124896597) is ethyl 5-[(1S)-3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(1S)-3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[(1S)-3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c[nH]c(=O)c([C@@H](CC(=O)NCCc2ccc(OCC)c(OCC)c2)c2ccc(OC)cc2)c1O.
What is the InChIKey of ethyl 5-[(1S)-3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is AVNVOXWBGALZOM-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H36N2O8/c1-5-38-24-13-8-19(16-25(24)39-6-2)14-15-31-26(33)17-22(20-9-11-21(37-4)12-10-20)27-28(34)23(18-32-29(27)35)30(36)40-7-3/h8-13,16,18,22H,5-7,14-15,17H2,1-4H3,(H,31,33)(H2,32,34,35)/t22-/m0/s1.
What are the key properties of ethyl 5-[(1S)-3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
ethyl 5-[(1S)-3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 552.62 g/mol, XLogP of 3.94, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1S)-3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 124896597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).