(2,5-dioxopyrrolidin-1-yl) 3-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)propanoate;hydrochloride

C20H21ClN2O6 — CID 18688773

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)propanoate;hydrochloride
SMILESCc1c(OCc2ccccc2)c(=O)ccn1CCC(=O)ON1C(=O)CCC1=O.Cl
InChIInChI=1S/C20H20N2O6.ClH/c1-14-20(27-13-15-5-3-2-4-6-15)16(23)9-11-21(14)12-10-19(26)28-22-17(24)7-8-18(22)25;/h2-6,9,11H,7-8,10,12-13H2,1H3;1H
InChIKeyBMPCNZLTWJSPFF-UHFFFAOYSA-N
MW420.85 g/mol
LogP2.15
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) 3-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)propanoate;hydrochloride

(2,5-dioxopyrrolidin-1-yl) 3-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)propanoate;hydrochloride (PubChem CID 18688773) has the molecular formula C20H21ClN2O6 and a molecular weight of 420.85 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)propanoate;hydrochloride.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)propanoate;hydrochloride
PubChem CID18688773
Molecular FormulaC20H21ClN2O6
Molecular Weight420.85 g/mol
Exact Mass420.11
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)propanoate;hydrochloride
SMILESCc1c(OCc2ccccc2)c(=O)ccn1CCC(=O)ON1C(=O)CCC1=O.Cl
InChIInChI=1S/C20H20N2O6.ClH/c1-14-20(27-13-15-5-3-2-4-6-15)16(23)9-11-21(14)12-10-19(26)28-22-17(24)7-8-18(22)25;/h2-6,9,11H,7-8,10,12-13H2,1H3;1H
InChIKeyBMPCNZLTWJSPFF-UHFFFAOYSA-N
XLogP2.15
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 14956301
CID 14956301
CID 139231993
CID 139231993
CID 404679
CID 404679
CID 10473438
CID 10473438
CID 10733047
CID 10733047
CID 11234477
CID 11234477
CID 13336728
CID 13336728
CID 23178725
CID 23178725
CID 57810478
CID 57810478
CID 57810500
CID 57810500
CID 57810504
CID 57810504
CID 58390558
CID 58390558

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)propanoate;hydrochloride?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)propanoate;hydrochloride (CID 18688773) is (2,5-dioxopyrrolidin-1-yl) 3-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)propanoate;hydrochloride.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)propanoate;hydrochloride?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)propanoate;hydrochloride is Cc1c(OCc2ccccc2)c(=O)ccn1CCC(=O)ON1C(=O)CCC1=O.Cl.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)propanoate;hydrochloride?
The InChIKey is BMPCNZLTWJSPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6.ClH/c1-14-20(27-13-15-5-3-2-4-6-15)16(23)9-11-21(14)12-10-19(26)28-22-17(24)7-8-18(22)25;/h2-6,9,11H,7-8,10,12-13H2,1H3;1H.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)propanoate;hydrochloride?
(2,5-dioxopyrrolidin-1-yl) 3-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)propanoate;hydrochloride has a molecular weight of 420.85 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)propanoate;hydrochloride is sourced from PubChem (CID 18688773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).