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

C26H24N4O6 — CID 176708967

IUPACmethyl 2-[2-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc(NC(=O)C3(C(N)=O)CC3)cc2)C1=O)C(=O)OC
InChIInChI=1S/C26H24N4O6/c1-14(23(33)36-3)28-21(31)15(2)30-13-20-18(5-4-6-19(20)22(30)32)16-7-9-17(10-8-16)29-25(35)26(11-12-26)24(27)34/h4-10H,1-2,11-13H2,3H3,(H2,27,34)(H,28,31)(H,29,35)
InChIKeyKWGWUFRSLHXKND-UHFFFAOYSA-N
MW488.50 g/mol
LogP1.83
Rot. Bonds8

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

methyl 2-[2-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate (PubChem CID 176708967) has the molecular formula C26H24N4O6 and a molecular weight of 488.50 g/mol. Its IUPAC name is methyl 2-[2-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
PubChem CID176708967
Molecular FormulaC26H24N4O6
Molecular Weight488.50 g/mol
Exact Mass488.17
IUPAC Namemethyl 2-[2-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc(NC(=O)C3(C(N)=O)CC3)cc2)C1=O)C(=O)OC
InChIInChI=1S/C26H24N4O6/c1-14(23(33)36-3)28-21(31)15(2)30-13-20-18(5-4-6-19(20)22(30)32)16-7-9-17(10-8-16)29-25(35)26(11-12-26)24(27)34/h4-10H,1-2,11-13H2,3H3,(H2,27,34)(H,28,31)(H,29,35)
InChIKeyKWGWUFRSLHXKND-UHFFFAOYSA-N
XLogP1.83
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-[7-[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176708912
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-[3-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709171
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-amino-4-hydrazinylphenyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709331
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-[7-(5-acetamido-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709268
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-[7-(1-methylindol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709237
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The IUPAC name of methyl 2-[2-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate (CID 176708967) is methyl 2-[2-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate.
What is the SMILES notation for methyl 2-[2-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The canonical SMILES for methyl 2-[2-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate is C=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc(NC(=O)C3(C(N)=O)CC3)cc2)C1=O)C(=O)OC.
What is the InChIKey of methyl 2-[2-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The InChIKey is KWGWUFRSLHXKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O6/c1-14(23(33)36-3)28-21(31)15(2)30-13-20-18(5-4-6-19(20)22(30)32)16-7-9-17(10-8-16)29-25(35)26(11-12-26)24(27)34/h4-10H,1-2,11-13H2,3H3,(H2,27,34)(H,28,31)(H,29,35).
What are the key properties of methyl 2-[2-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
methyl 2-[2-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate has a molecular weight of 488.50 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate is sourced from PubChem (CID 176708967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).