(E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-pyridin-4-ylethyl)but-2-enamide

C29H32N4O4 — CID 172614080

About (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-pyridin-4-ylethyl)but-2-enamide

(E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-pyridin-4-ylethyl)but-2-enamide (PubChem CID 172614080) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-pyridin-4-ylethyl)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-pyridin-4-ylethyl)but-2-enamide
• PubChem CID: 172614080
• Molecular Formula: C29H32N4O4
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.24
• IUPAC Name: (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-pyridin-4-ylethyl)but-2-enamide
• SMILES: Cc1cc(C(=O)N2Cc3cccc(N(CCc4ccncc4)C(=O)/C=C/CN(C)C)c3C2)c(O)cc1O
• InChI: InChI=1S/C29H32N4O4/c1-20-16-23(27(35)17-26(20)34)29(37)32-18-22-6-4-7-25(24(22)19-32)33(28(36)8-5-14-31(2)3)15-11-21-9-12-30-13-10-21/h4-10,12-13,16-17,34-35H,11,14-15,18-19H2,1-3H3/b8-5+
• InChIKey: VORMIZZPYLFLJI-VMPITWQZSA-N
• XLogP: 3.65
• TPSA: 97.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-pyridin-4-ylethyl)but-2-enamide?

The IUPAC name of (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-pyridin-4-ylethyl)but-2-enamide (CID 172614080) is (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-pyridin-4-ylethyl)but-2-enamide.

What is the SMILES notation for (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-pyridin-4-ylethyl)but-2-enamide?

The canonical SMILES for (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-pyridin-4-ylethyl)but-2-enamide is Cc1cc(C(=O)N2Cc3cccc(N(CCc4ccncc4)C(=O)/C=C/CN(C)C)c3C2)c(O)cc1O.

What is the InChIKey of (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-pyridin-4-ylethyl)but-2-enamide?

The InChIKey is VORMIZZPYLFLJI-VMPITWQZSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-20-16-23(27(35)17-26(20)34)29(37)32-18-22-6-4-7-25(24(22)19-32)33(28(36)8-5-14-31(2)3)15-11-21-9-12-30-13-10-21/h4-10,12-13,16-17,34-35H,11,14-15,18-19H2,1-3H3/b8-5+.

What are the key properties of (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-pyridin-4-ylethyl)but-2-enamide?

(E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-pyridin-4-ylethyl)but-2-enamide has a molecular weight of 500.60 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-pyridin-4-ylethyl)but-2-enamide is sourced from PubChem (CID 172614080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).