methyl 2-[2-[7-(3-amino-4-hydrazinylphenyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate

C21H21N5O4 — CID 176709331

IUPACmethyl 2-[2-[7-(3-amino-4-hydrazinylphenyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc(NN)c(N)c2)C1=O)C(=O)OC
InChIInChI=1S/C21H21N5O4/c1-11(21(29)30-3)24-19(27)12(2)26-10-16-14(5-4-6-15(16)20(26)28)13-7-8-18(25-23)17(22)9-13/h4-9,25H,1-2,10,22-23H2,3H3,(H,24,27)
InChIKeyMRHHXADYCZUXMW-UHFFFAOYSA-N
MW407.43 g/mol
LogP1.49
Rot. Bonds6

About methyl 2-[2-[7-(3-amino-4-hydrazinylphenyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate

methyl 2-[2-[7-(3-amino-4-hydrazinylphenyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate (PubChem CID 176709331) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is methyl 2-[2-[7-(3-amino-4-hydrazinylphenyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[7-(3-amino-4-hydrazinylphenyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
PubChem CID176709331
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Namemethyl 2-[2-[7-(3-amino-4-hydrazinylphenyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc(NN)c(N)c2)C1=O)C(=O)OC
InChIInChI=1S/C21H21N5O4/c1-11(21(29)30-3)24-19(27)12(2)26-10-16-14(5-4-6-15(16)20(26)28)13-7-8-18(25-23)17(22)9-13/h4-9,25H,1-2,10,22-23H2,3H3,(H,24,27)
InChIKeyMRHHXADYCZUXMW-UHFFFAOYSA-N
XLogP1.49
TPSA139.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[2-[7-(3-amino-4-hydrazinylphenyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate with MolForge

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Related Compounds

methyl 2-[2-[7-(1-methylindol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709237
methyl 2-[2-[3-oxo-7-(2-oxo-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176708970
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-[3-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709171
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-(morpholine-4-carbonyl)phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate;molecular hydrogen
CID 176709499
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
methyl 2-[2-[3-oxo-7-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709059
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-(1-methylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709121
methyl 2-[2-[7-(5-acetamido-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709268

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[7-(3-amino-4-hydrazinylphenyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The IUPAC name of methyl 2-[2-[7-(3-amino-4-hydrazinylphenyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate (CID 176709331) is methyl 2-[2-[7-(3-amino-4-hydrazinylphenyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate.
What is the SMILES notation for methyl 2-[2-[7-(3-amino-4-hydrazinylphenyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The canonical SMILES for methyl 2-[2-[7-(3-amino-4-hydrazinylphenyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate is C=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc(NN)c(N)c2)C1=O)C(=O)OC.
What is the InChIKey of methyl 2-[2-[7-(3-amino-4-hydrazinylphenyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The InChIKey is MRHHXADYCZUXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-11(21(29)30-3)24-19(27)12(2)26-10-16-14(5-4-6-15(16)20(26)28)13-7-8-18(25-23)17(22)9-13/h4-9,25H,1-2,10,22-23H2,3H3,(H,24,27).
What are the key properties of methyl 2-[2-[7-(3-amino-4-hydrazinylphenyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
methyl 2-[2-[7-(3-amino-4-hydrazinylphenyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate has a molecular weight of 407.43 g/mol, XLogP of 1.49, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[7-(3-amino-4-hydrazinylphenyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate is sourced from PubChem (CID 176709331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).