methyl 2-[2-[7-(5-acetamido-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate

C22H20N4O5 — CID 176709268

IUPACmethyl 2-[2-[7-(5-acetamido-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc(NC(C)=O)cn2)C1=O)C(=O)OC
InChIInChI=1S/C22H20N4O5/c1-12(22(30)31-4)24-20(28)13(2)26-11-18-16(6-5-7-17(18)21(26)29)19-9-8-15(10-23-19)25-14(3)27/h5-10H,1-2,11H2,3-4H3,(H,24,28)(H,25,27)
InChIKeyLCCGNQVZIUWWLH-UHFFFAOYSA-N
MW420.43 g/mol
LogP1.98
Rot. Bonds6

About methyl 2-[2-[7-(5-acetamido-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate

methyl 2-[2-[7-(5-acetamido-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate (PubChem CID 176709268) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is methyl 2-[2-[7-(5-acetamido-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[7-(5-acetamido-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
PubChem CID176709268
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Namemethyl 2-[2-[7-(5-acetamido-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc(NC(C)=O)cn2)C1=O)C(=O)OC
InChIInChI=1S/C22H20N4O5/c1-12(22(30)31-4)24-20(28)13(2)26-11-18-16(6-5-7-17(18)21(26)29)19-9-8-15(10-23-19)25-14(3)27/h5-10H,1-2,11H2,3-4H3,(H,24,28)(H,25,27)
InChIKeyLCCGNQVZIUWWLH-UHFFFAOYSA-N
XLogP1.98
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[7-(5-acetamido-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[2-[7-(4-acetamido-1,3-thiazol-2-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709322
2-[7-(4-acetamidophenyl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxobut-1-en-2-yl)prop-2-enamide
CID 176709416
methyl 2-[2-[7-[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176708912
methyl 2-[2-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176708967
methyl 2-[2-[7-(4-acetamidophenyl)-4-methoxy-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176708972
methyl 2-[2-[7-(3-acetamidocyclopentyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709303
methyl 2-[2-[3-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709171
methyl 2-[2-[7-(1-methylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709121
methyl 2-[2-[3-oxo-7-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709501
methyl 2-[2-[7-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate;molecular hydrogen
CID 176709499
methyl 2-[2-[3-oxo-7-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709059
methyl 2-[2-[5-(4-acetamidophenyl)-1-oxophthalazin-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709395

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[7-(5-acetamido-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The IUPAC name of methyl 2-[2-[7-(5-acetamido-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate (CID 176709268) is methyl 2-[2-[7-(5-acetamido-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate.
What is the SMILES notation for methyl 2-[2-[7-(5-acetamido-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The canonical SMILES for methyl 2-[2-[7-(5-acetamido-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate is C=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc(NC(C)=O)cn2)C1=O)C(=O)OC.
What is the InChIKey of methyl 2-[2-[7-(5-acetamido-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The InChIKey is LCCGNQVZIUWWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-12(22(30)31-4)24-20(28)13(2)26-11-18-16(6-5-7-17(18)21(26)29)19-9-8-15(10-23-19)25-14(3)27/h5-10H,1-2,11H2,3-4H3,(H,24,28)(H,25,27).
What are the key properties of methyl 2-[2-[7-(5-acetamido-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
methyl 2-[2-[7-(5-acetamido-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate has a molecular weight of 420.43 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[7-(5-acetamido-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate is sourced from PubChem (CID 176709268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).