ethyl 5-[1-(1,3-benzodioxol-5-yl)-3-[(3,4-dichlorophenyl)methylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

C25H22Cl2N2O7 — CID 91973595

IUPACethyl 5-[1-(1,3-benzodioxol-5-yl)-3-[(3,4-dichlorophenyl)methylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(=O)c(C(CC(=O)NCc2ccc(Cl)c(Cl)c2)c2ccc3c(c2)OCO3)c1O
InChIInChI=1S/C25H22Cl2N2O7/c1-2-34-25(33)16-11-29-24(32)22(23(16)31)15(14-4-6-19-20(8-14)36-12-35-19)9-21(30)28-10-13-3-5-17(26)18(27)7-13/h3-8,11,15H,2,9-10,12H2,1H3,(H,28,30)(H2,29,31,32)
InChIKeyLUWWENKCJPUWFB-UHFFFAOYSA-N
MW533.36 g/mol
LogP4.13
Rot. Bonds8

About ethyl 5-[1-(1,3-benzodioxol-5-yl)-3-[(3,4-dichlorophenyl)methylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

ethyl 5-[1-(1,3-benzodioxol-5-yl)-3-[(3,4-dichlorophenyl)methylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 91973595) has the molecular formula C25H22Cl2N2O7 and a molecular weight of 533.36 g/mol. Its IUPAC name is ethyl 5-[1-(1,3-benzodioxol-5-yl)-3-[(3,4-dichlorophenyl)methylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-(1,3-benzodioxol-5-yl)-3-[(3,4-dichlorophenyl)methylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
PubChem CID91973595
Molecular FormulaC25H22Cl2N2O7
Molecular Weight533.36 g/mol
Exact Mass532.08
IUPAC Nameethyl 5-[1-(1,3-benzodioxol-5-yl)-3-[(3,4-dichlorophenyl)methylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(=O)c(C(CC(=O)NCc2ccc(Cl)c(Cl)c2)c2ccc3c(c2)OCO3)c1O
InChIInChI=1S/C25H22Cl2N2O7/c1-2-34-25(33)16-11-29-24(32)22(23(16)31)15(14-4-6-19-20(8-14)36-12-35-19)9-21(30)28-10-13-3-5-17(26)18(27)7-13/h3-8,11,15H,2,9-10,12H2,1H3,(H,28,30)(H2,29,31,32)
InChIKeyLUWWENKCJPUWFB-UHFFFAOYSA-N
XLogP4.13
TPSA126.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.36
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-[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
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propanamide
CID 93122632
N-[(3,4-dichlorophenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide
CID 91973523
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide
CID 110374427
(3R)-3-(1,3-benzodioxol-5-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide
CID 124891079
ethyl 5-[(1R)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 124896739
(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 124891595
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 2514782
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide
CID 124891148
N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 4303298
3-(1,3-benzodioxol-5-yl)-3-(7-ethyl-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)propanamide
CID 42802325

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-(1,3-benzodioxol-5-yl)-3-[(3,4-dichlorophenyl)methylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[1-(1,3-benzodioxol-5-yl)-3-[(3,4-dichlorophenyl)methylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (CID 91973595) is ethyl 5-[1-(1,3-benzodioxol-5-yl)-3-[(3,4-dichlorophenyl)methylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[1-(1,3-benzodioxol-5-yl)-3-[(3,4-dichlorophenyl)methylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[1-(1,3-benzodioxol-5-yl)-3-[(3,4-dichlorophenyl)methylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c[nH]c(=O)c(C(CC(=O)NCc2ccc(Cl)c(Cl)c2)c2ccc3c(c2)OCO3)c1O.
What is the InChIKey of ethyl 5-[1-(1,3-benzodioxol-5-yl)-3-[(3,4-dichlorophenyl)methylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is LUWWENKCJPUWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O7/c1-2-34-25(33)16-11-29-24(32)22(23(16)31)15(14-4-6-19-20(8-14)36-12-35-19)9-21(30)28-10-13-3-5-17(26)18(27)7-13/h3-8,11,15H,2,9-10,12H2,1H3,(H,28,30)(H2,29,31,32).
What are the key properties of ethyl 5-[1-(1,3-benzodioxol-5-yl)-3-[(3,4-dichlorophenyl)methylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
ethyl 5-[1-(1,3-benzodioxol-5-yl)-3-[(3,4-dichlorophenyl)methylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 533.36 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-(1,3-benzodioxol-5-yl)-3-[(3,4-dichlorophenyl)methylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 91973595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).