methyl 2-[3-[3-[1,6-dimethyl-2-oxo-4-(prop-2-ynylamino)-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetate

C22H22N2O5 — CID 74019988

IUPACmethyl 2-[3-[3-[1,6-dimethyl-2-oxo-4-(prop-2-ynylamino)-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetate
SMILESC#CCNc1cc(C)n(C)c(=O)c1C(=O)C=Cc1cccc(OCC(=O)OC)c1
InChIInChI=1S/C22H22N2O5/c1-5-11-23-18-12-15(2)24(3)22(27)21(18)19(25)10-9-16-7-6-8-17(13-16)29-14-20(26)28-4/h1,6-10,12-13,23H,11,14H2,2-4H3
InChIKeyWZZUERPKEJPBJO-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.19
Rot. Bonds8

About methyl 2-[3-[3-[1,6-dimethyl-2-oxo-4-(prop-2-ynylamino)-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetate

methyl 2-[3-[3-[1,6-dimethyl-2-oxo-4-(prop-2-ynylamino)-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetate (PubChem CID 74019988) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl 2-[3-[3-[1,6-dimethyl-2-oxo-4-(prop-2-ynylamino)-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[3-[1,6-dimethyl-2-oxo-4-(prop-2-ynylamino)-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetate
PubChem CID74019988
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Namemethyl 2-[3-[3-[1,6-dimethyl-2-oxo-4-(prop-2-ynylamino)-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetate
SMILESC#CCNc1cc(C)n(C)c(=O)c1C(=O)C=Cc1cccc(OCC(=O)OC)c1
InChIInChI=1S/C22H22N2O5/c1-5-11-23-18-12-15(2)24(3)22(27)21(18)19(25)10-9-16-7-6-8-17(13-16)29-14-20(26)28-4/h1,6-10,12-13,23H,11,14H2,2-4H3
InChIKeyWZZUERPKEJPBJO-UHFFFAOYSA-N
XLogP2.19
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 2-[3-[3-[1,6-dimethyl-2-oxo-4-(prop-2-ynylamino)-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetate with MolForge

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Related Compounds

N-(2-methoxyethyl)-2-[3-[3-[4-(2-methoxyethylamino)-1,6-dimethyl-2-oxo-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetamide
CID 67345511
2-[3-[(E)-3-[4-(carboxymethoxy)-1,6-dimethyl-2-oxo-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 23131771
methyl 2-[3-[3-[3-(cyanomethoxy)phenyl]prop-2-enoyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate
CID 136611320
3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]-N-methoxybenzamide
CID 135555993
methyl 2-[3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 6420588
2-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 135555991
methyl 2-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]acetate
CID 60601094
methyl 2-[3-(but-3-ynoylamino)phenoxy]acetate
CID 114028677
(E)-3-(3-prop-2-ynoxyphenyl)prop-2-enoyl chloride
CID 118892491
methyl 2-(3-acetyloxyphenoxy)acetate
CID 20717761
N-[3-[3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxoprop-1-enyl]phenyl]-2-methoxyacetamide
CID 67345550
2-[3-[(E)-3-(4-methoxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 23131894

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-[1,6-dimethyl-2-oxo-4-(prop-2-ynylamino)-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[3-[1,6-dimethyl-2-oxo-4-(prop-2-ynylamino)-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetate (CID 74019988) is methyl 2-[3-[3-[1,6-dimethyl-2-oxo-4-(prop-2-ynylamino)-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[3-[1,6-dimethyl-2-oxo-4-(prop-2-ynylamino)-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[3-[1,6-dimethyl-2-oxo-4-(prop-2-ynylamino)-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetate is C#CCNc1cc(C)n(C)c(=O)c1C(=O)C=Cc1cccc(OCC(=O)OC)c1.
What is the InChIKey of methyl 2-[3-[3-[1,6-dimethyl-2-oxo-4-(prop-2-ynylamino)-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetate?
The InChIKey is WZZUERPKEJPBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-5-11-23-18-12-15(2)24(3)22(27)21(18)19(25)10-9-16-7-6-8-17(13-16)29-14-20(26)28-4/h1,6-10,12-13,23H,11,14H2,2-4H3.
What are the key properties of methyl 2-[3-[3-[1,6-dimethyl-2-oxo-4-(prop-2-ynylamino)-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetate?
methyl 2-[3-[3-[1,6-dimethyl-2-oxo-4-(prop-2-ynylamino)-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetate has a molecular weight of 394.43 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[3-[1,6-dimethyl-2-oxo-4-(prop-2-ynylamino)-3-pyridinyl]-3-oxoprop-1-enyl]phenoxy]acetate is sourced from PubChem (CID 74019988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).