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

C26H25N3O5 — CID 176708912

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

methyl 2-[2-[7-[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate (PubChem CID 176708912) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is methyl 2-[2-[7-[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate.

Molecular Properties

• Compound Name: methyl 2-[2-[7-[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
• PubChem CID: 176708912
• Molecular Formula: C26H25N3O5
• Molecular Weight: 459.50 g/mol
• Exact Mass: 459.18
• IUPAC Name: methyl 2-[2-[7-[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
• SMILES: C=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc(NC(=O)C3(C)CC3)cc2)C1=O)C(=O)OC
• InChI: InChI=1S/C26H25N3O5/c1-15(24(32)34-4)27-22(30)16(2)29-14-21-19(6-5-7-20(21)23(29)31)17-8-10-18(11-9-17)28-25(33)26(3)12-13-26/h5-11H,1-2,12-14H2,3-4H3,(H,27,30)(H,28,33)
• InChIKey: KCVVCZKKKGSQPW-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.50
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[7-[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?

The IUPAC name of methyl 2-[2-[7-[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate (CID 176708912) is methyl 2-[2-[7-[4-[(1-methylcyclopropanecarbonyl)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-methylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?

The canonical SMILES for methyl 2-[2-[7-[4-[(1-methylcyclopropanecarbonyl)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)CC3)cc2)C1=O)C(=O)OC.

What is the InChIKey of methyl 2-[2-[7-[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?

The InChIKey is KCVVCZKKKGSQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-15(24(32)34-4)27-22(30)16(2)29-14-21-19(6-5-7-20(21)23(29)31)17-8-10-18(11-9-17)28-25(33)26(3)12-13-26/h5-11H,1-2,12-14H2,3-4H3,(H,27,30)(H,28,33).

What are the key properties of methyl 2-[2-[7-[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?

methyl 2-[2-[7-[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate has a molecular weight of 459.50 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[7-[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate is sourced from PubChem (CID 176708912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).