(2,5-dihydroxypyrrol-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate

C34H32N2O8 — CID 137099620

IUPAC(2,5-dihydroxypyrrol-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate
SMILESO=C(On1c(O)ccc1O)c1c(OCc2ccccc2)c(=O)ccn1CC(COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C34H32N2O8/c37-29-18-19-35(20-28(42-22-26-12-6-2-7-13-26)24-41-21-25-10-4-1-5-11-25)32(33(29)43-23-27-14-8-3-9-15-27)34(40)44-36-30(38)16-17-31(36)39/h1-19,28,38-39H,20-24H2
InChIKeyMKNLVDIQOJAELL-UHFFFAOYSA-N
MW596.64 g/mol
LogP4.71
Rot. Bonds14

About (2,5-dihydroxypyrrol-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate

(2,5-dihydroxypyrrol-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate (PubChem CID 137099620) has the molecular formula C34H32N2O8 and a molecular weight of 596.64 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate
PubChem CID137099620
Molecular FormulaC34H32N2O8
Molecular Weight596.64 g/mol
Exact Mass596.22
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate
SMILESO=C(On1c(O)ccc1O)c1c(OCc2ccccc2)c(=O)ccn1CC(COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C34H32N2O8/c37-29-18-19-35(20-28(42-22-26-12-6-2-7-13-26)24-41-21-25-10-4-1-5-11-25)32(33(29)43-23-27-14-8-3-9-15-27)34(40)44-36-30(38)16-17-31(36)39/h1-19,28,38-39H,20-24H2
InChIKeyMKNLVDIQOJAELL-UHFFFAOYSA-N
XLogP4.71
TPSA121.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.64
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

sodium;3-aminopropane-1,2-diol;1-[2,3-bis(phenylmethoxy)propyl]-2-methyl-3-phenylmethoxypyridin-4-one;1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carbaldehyde;1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid;1-(2,3-dihydroxypropyl)-2-methyl-3-phenylmethoxypyridin-4-one;hydride;2-methyl-3-phenylmethoxypyran-4-one
CID 162157050
N-[[3-(aminomethyl)-5,7-bis[[[1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carbonyl]amino]methyl]-1-adamantyl]methyl]-1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide
CID 25234953
4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylic acid
CID 58489013
tert-butyl 3-hydroxy-1-[(2R)-4-hydroxy-2-phenylmethoxybutyl]pyrrole-2-carboxylate
CID 54676308
1-(2-hydroxyethyl)-4-oxo-3-phenylmethoxy-N-propylpyridine-2-carboxamide
CID 143761971
1-(2-hydroxyethyl)-2-methyl-3-phenylmethoxypyridin-4-one;3-hydroxy-1-(2-hydroxyethyl)-2-methylpyridin-4-one
CID 158779776
ethyl 1-amino-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 134464571
1-amino-2-(3-methylpent-4-enoyl)-3-phenylmethoxypyridin-4-one
CID 164968934
1-[(2S)-2-hydroxy-2-phenylethyl]-2-methyl-3-phenylmethoxypyridin-4-one
CID 170560126
(2,5-dihydroxypyrrol-1-yl) 4-[bis[2-[bis[2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-ylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate
CID 91351102
N-[[3-(aminomethyl)-5,7-bis[[[1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carbonyl]amino]methyl]-1-adamantyl]methyl]-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide
CID 25234889
[1-[2,3-bis(phenylmethoxy)propoxymethoxy]-3-phenylmethoxypropan-2-yl]oxymethylbenzene
CID 57272060

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate (CID 137099620) is (2,5-dihydroxypyrrol-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate is O=C(On1c(O)ccc1O)c1c(OCc2ccccc2)c(=O)ccn1CC(COCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate?
The InChIKey is MKNLVDIQOJAELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O8/c37-29-18-19-35(20-28(42-22-26-12-6-2-7-13-26)24-41-21-25-10-4-1-5-11-25)32(33(29)43-23-27-14-8-3-9-15-27)34(40)44-36-30(38)16-17-31(36)39/h1-19,28,38-39H,20-24H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate?
(2,5-dihydroxypyrrol-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate has a molecular weight of 596.64 g/mol, XLogP of 4.71, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate is sourced from PubChem (CID 137099620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).