methyl 4-[[3-hydroxy-1-[(3-iodophenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate

C19H22IN3O4 — CID 118306931

IUPACmethyl 4-[[3-hydroxy-1-[(3-iodophenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2ccn(Cc3cccc(I)c3)c(=O)c2O)CC1
InChIInChI=1S/C19H22IN3O4/c1-27-19(26)22-9-7-21(8-10-22)13-15-5-6-23(18(25)17(15)24)12-14-3-2-4-16(20)11-14/h2-6,11,24H,7-10,12-13H2,1H3
InChIKeyMLEBQFVPPAPTLO-UHFFFAOYSA-N
MW483.31 g/mol
LogP2.09
Rot. Bonds4

About methyl 4-[[3-hydroxy-1-[(3-iodophenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate

methyl 4-[[3-hydroxy-1-[(3-iodophenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 118306931) has the molecular formula C19H22IN3O4 and a molecular weight of 483.31 g/mol. Its IUPAC name is methyl 4-[[3-hydroxy-1-[(3-iodophenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-hydroxy-1-[(3-iodophenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID118306931
Molecular FormulaC19H22IN3O4
Molecular Weight483.31 g/mol
Exact Mass483.07
IUPAC Namemethyl 4-[[3-hydroxy-1-[(3-iodophenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2ccn(Cc3cccc(I)c3)c(=O)c2O)CC1
InChIInChI=1S/C19H22IN3O4/c1-27-19(26)22-9-7-21(8-10-22)13-15-5-6-23(18(25)17(15)24)12-14-3-2-4-16(20)11-14/h2-6,11,24H,7-10,12-13H2,1H3
InChIKeyMLEBQFVPPAPTLO-UHFFFAOYSA-N
XLogP2.09
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 4-[[3-hydroxy-1-[(3-iodophenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

methyl 4-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 118306861
4-[[1-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid
CID 118306860
ethyl 4-[[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 118306948
1-[(3-chlorophenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypyridin-2-one
CID 67193433
ethyl 4-[[1-[(4-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 118306885
ethyl 4-[[1-[(2,6-dibromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 118306915
methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
CID 110399100
methyl 4-[[2-fluoro-3-[2-[2-fluoro-3-[(4-methoxycarbonylpiperazin-1-yl)methyl]phenyl]hydrazinyl]phenyl]methyl]piperazine-1-carboxylate
CID 150289237
methyl 4-[(1-benzylimidazol-2-yl)methyl]piperazine-1-carboxylate
CID 78900342
1-benzyl-3-hydroxy-4-[[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methyl]pyridin-2-one
CID 58252605
4-amino-1-[(2E,4E)-5-amino-5-[4-[(1-benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazin-1-yl]penta-2,4-dien-2-yl]pyrimidin-2-one
CID 138628377
methyl 4-[[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 160973082

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-hydroxy-1-[(3-iodophenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[3-hydroxy-1-[(3-iodophenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 118306931) is methyl 4-[[3-hydroxy-1-[(3-iodophenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[3-hydroxy-1-[(3-iodophenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[3-hydroxy-1-[(3-iodophenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(Cc2ccn(Cc3cccc(I)c3)c(=O)c2O)CC1.
What is the InChIKey of methyl 4-[[3-hydroxy-1-[(3-iodophenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is MLEBQFVPPAPTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22IN3O4/c1-27-19(26)22-9-7-21(8-10-22)13-15-5-6-23(18(25)17(15)24)12-14-3-2-4-16(20)11-14/h2-6,11,24H,7-10,12-13H2,1H3.
What are the key properties of methyl 4-[[3-hydroxy-1-[(3-iodophenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
methyl 4-[[3-hydroxy-1-[(3-iodophenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 483.31 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-hydroxy-1-[(3-iodophenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 118306931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).