methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-pyridin-4-ylpropyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-pyridin-4-ylpropanoate

C24H22N2O8 — CID 99998573

IUPACmethyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-pyridin-4-ylpropyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-pyridin-4-ylpropanoate
SMILESCOC(=O)C[C@@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2ccncc2)=C(O)C1=O)c1ccncc1
InChIInChI=1S/C24H22N2O8/c1-33-17(27)11-15(13-3-7-25-8-4-13)19-21(29)23(31)20(24(32)22(19)30)16(12-18(28)34-2)14-5-9-26-10-6-14/h3-10,15-16,29,32H,11-12H2,1-2H3/t15-,16-/m1/s1
InChIKeyKXXNZKFFIBNECV-HZPDHXFCSA-N
MW466.45 g/mol
LogP2.25
Rot. Bonds8

About methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-pyridin-4-ylpropyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-pyridin-4-ylpropanoate

methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-pyridin-4-ylpropyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-pyridin-4-ylpropanoate (PubChem CID 99998573) has the molecular formula C24H22N2O8 and a molecular weight of 466.45 g/mol. Its IUPAC name is methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-pyridin-4-ylpropyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-pyridin-4-ylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-pyridin-4-ylpropyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-pyridin-4-ylpropanoate
PubChem CID99998573
Molecular FormulaC24H22N2O8
Molecular Weight466.45 g/mol
Exact Mass466.14
IUPAC Namemethyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-pyridin-4-ylpropyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-pyridin-4-ylpropanoate
SMILESCOC(=O)C[C@@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2ccncc2)=C(O)C1=O)c1ccncc1
InChIInChI=1S/C24H22N2O8/c1-33-17(27)11-15(13-3-7-25-8-4-13)19-21(29)23(31)20(24(32)22(19)30)16(12-18(28)34-2)14-5-9-26-10-6-14/h3-10,15-16,29,32H,11-12H2,1-2H3/t15-,16-/m1/s1
InChIKeyKXXNZKFFIBNECV-HZPDHXFCSA-N
XLogP2.25
TPSA152.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-pyridin-4-ylpropyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-pyridin-4-ylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-(3-chloro-4-hydroxyphenyl)-3-[4-[1-(3-chloro-4-hydroxyphenyl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate
CID 102564538
methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate
CID 99998061
methyl 3-(1,3-benzodioxol-5-yl)-3-[4-[1-(1,3-benzodioxol-5-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate
CID 102564684
methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-(2,4,5-trimethoxyphenyl)propyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-(2,4,5-trimethoxyphenyl)propanoate
CID 99999484
methyl 3-[2,5-dihydroxy-4-(3-methoxy-3-oxo-1-quinolin-4-ylpropyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-quinolin-4-ylpropanoate
CID 102564510
methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-[4-(2-phenylethoxy)phenyl]propanoate
CID 99990609
(2S)-4-methoxy-4-oxo-2-(pyridin-4-ylamino)butanoic acid
CID 119091878
methyl 4-(4-methoxyphenyl)-4-oxo-3-pyridin-4-ylbutanoate
CID 18369422
3-(dimethylamino)-3-pyridin-4-ylpropanoic acid
CID 82125760
methyl N-(2-phenyl-2-pyridin-4-ylethyl)carbamate
CID 10658734
methyl (3R)-3-pyridin-4-yl-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488872
methyl (3R)-3-(pyridin-4-ylmethylamino)butanoate
CID 93105938

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-pyridin-4-ylpropyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-pyridin-4-ylpropanoate?
The IUPAC name of methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-pyridin-4-ylpropyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-pyridin-4-ylpropanoate (CID 99998573) is methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-pyridin-4-ylpropyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-pyridin-4-ylpropanoate.
What is the SMILES notation for methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-pyridin-4-ylpropyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-pyridin-4-ylpropanoate?
The canonical SMILES for methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-pyridin-4-ylpropyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-pyridin-4-ylpropanoate is COC(=O)C[C@@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2ccncc2)=C(O)C1=O)c1ccncc1.
What is the InChIKey of methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-pyridin-4-ylpropyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-pyridin-4-ylpropanoate?
The InChIKey is KXXNZKFFIBNECV-HZPDHXFCSA-N. The full InChI is InChI=1S/C24H22N2O8/c1-33-17(27)11-15(13-3-7-25-8-4-13)19-21(29)23(31)20(24(32)22(19)30)16(12-18(28)34-2)14-5-9-26-10-6-14/h3-10,15-16,29,32H,11-12H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-pyridin-4-ylpropyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-pyridin-4-ylpropanoate?
methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-pyridin-4-ylpropyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-pyridin-4-ylpropanoate has a molecular weight of 466.45 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-pyridin-4-ylpropyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-pyridin-4-ylpropanoate is sourced from PubChem (CID 99998573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).