N-[2-(3-hydroxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1-methyl-2-oxopyridine-3-carboxamide;2-methylprop-2-enenitrile

C28H35N5O5 — CID 142501115

About N-[2-(3-hydroxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1-methyl-2-oxopyridine-3-carboxamide;2-methylprop-2-enenitrile

N-[2-(3-hydroxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1-methyl-2-oxopyridine-3-carboxamide;2-methylprop-2-enenitrile (PubChem CID 142501115) has the molecular formula C28H35N5O5 and a molecular weight of 521.62 g/mol. Its IUPAC name is N-[2-(3-hydroxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1-methyl-2-oxopyridine-3-carboxamide;2-methylprop-2-enenitrile.

Molecular Properties

• Compound Name: N-[2-(3-hydroxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1-methyl-2-oxopyridine-3-carboxamide;2-methylprop-2-enenitrile
• PubChem CID: 142501115
• Molecular Formula: C28H35N5O5
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.26
• IUPAC Name: N-[2-(3-hydroxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1-methyl-2-oxopyridine-3-carboxamide;2-methylprop-2-enenitrile
• SMILES: C=C(C)C#N.Cn1cccc(C(=O)Nc2cc3c(cc2N2CCOCC2)C(=O)N(CCC(C)(C)O)C3)c1=O
• InChI: InChI=1S/C24H30N4O5.C4H5N/c1-24(2,32)6-8-28-15-16-13-19(25-21(29)17-5-4-7-26(3)22(17)30)20(14-18(16)23(28)31)27-9-11-33-12-10-27;1-4(2)3-5/h4-5,7,13-14,32H,6,8-12,15H2,1-3H3,(H,25,29);1H2,2H3
• InChIKey: DLUYEFBBJWLTMQ-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 127.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1-methyl-2-oxopyridine-3-carboxamide;2-methylprop-2-enenitrile?

The IUPAC name of N-[2-(3-hydroxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1-methyl-2-oxopyridine-3-carboxamide;2-methylprop-2-enenitrile (CID 142501115) is N-[2-(3-hydroxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1-methyl-2-oxopyridine-3-carboxamide;2-methylprop-2-enenitrile.

What is the SMILES notation for N-[2-(3-hydroxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1-methyl-2-oxopyridine-3-carboxamide;2-methylprop-2-enenitrile?

The canonical SMILES for N-[2-(3-hydroxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1-methyl-2-oxopyridine-3-carboxamide;2-methylprop-2-enenitrile is C=C(C)C#N.Cn1cccc(C(=O)Nc2cc3c(cc2N2CCOCC2)C(=O)N(CCC(C)(C)O)C3)c1=O.

What is the InChIKey of N-[2-(3-hydroxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1-methyl-2-oxopyridine-3-carboxamide;2-methylprop-2-enenitrile?

The InChIKey is DLUYEFBBJWLTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5.C4H5N/c1-24(2,32)6-8-28-15-16-13-19(25-21(29)17-5-4-7-26(3)22(17)30)20(14-18(16)23(28)31)27-9-11-33-12-10-27;1-4(2)3-5/h4-5,7,13-14,32H,6,8-12,15H2,1-3H3,(H,25,29);1H2,2H3.

What are the key properties of N-[2-(3-hydroxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1-methyl-2-oxopyridine-3-carboxamide;2-methylprop-2-enenitrile?

N-[2-(3-hydroxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1-methyl-2-oxopyridine-3-carboxamide;2-methylprop-2-enenitrile has a molecular weight of 521.62 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-hydroxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1-methyl-2-oxopyridine-3-carboxamide;2-methylprop-2-enenitrile is sourced from PubChem (CID 142501115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).