N-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-[7-(2-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide

C28H28N6O4 — CID 178062414

About N-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-[7-(2-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide

N-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-[7-(2-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide (PubChem CID 178062414) has the molecular formula C28H28N6O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is N-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-[7-(2-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-[7-(2-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide
• PubChem CID: 178062414
• Molecular Formula: C28H28N6O4
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.22
• IUPAC Name: N-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-[7-(2-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide
• SMILES: C=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc3cn(C)nc3c2)C1=O)C(=O)N1CCN(C(C)=O)CC1
• InChI: InChI=1S/C28H28N6O4/c1-17(27(37)33-12-10-32(11-13-33)19(3)35)29-26(36)18(2)34-16-24-22(6-5-7-23(24)28(34)38)20-8-9-21-15-31(4)30-25(21)14-20/h5-9,14-15H,1-2,10-13,16H2,3-4H3,(H,29,36)
• InChIKey: YJGKRDBVXMJOCX-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 107.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
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 N-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-[7-(2-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide?

The IUPAC name of N-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-[7-(2-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide (CID 178062414) is N-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-[7-(2-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide.

What is the SMILES notation for N-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-[7-(2-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide?

The canonical SMILES for N-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-[7-(2-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide is C=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc3cn(C)nc3c2)C1=O)C(=O)N1CCN(C(C)=O)CC1.

What is the InChIKey of N-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-[7-(2-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide?

The InChIKey is YJGKRDBVXMJOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4/c1-17(27(37)33-12-10-32(11-13-33)19(3)35)29-26(36)18(2)34-16-24-22(6-5-7-23(24)28(34)38)20-8-9-21-15-31(4)30-25(21)14-20/h5-9,14-15H,1-2,10-13,16H2,3-4H3,(H,29,36).

What are the key properties of N-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-[7-(2-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide?

N-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-[7-(2-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide has a molecular weight of 512.57 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-[7-(2-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide is sourced from PubChem (CID 178062414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).