ethane;5-methyl-1H-indazole;1-[4-(6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one

C26H36N6O — CID 153334181

About ethane;5-methyl-1H-indazole;1-[4-(6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one

ethane;5-methyl-1H-indazole;1-[4-(6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 153334181) has the molecular formula C26H36N6O and a molecular weight of 448.62 g/mol. Its IUPAC name is ethane;5-methyl-1H-indazole;1-[4-(6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: ethane;5-methyl-1H-indazole;1-[4-(6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 153334181
• Molecular Formula: C26H36N6O
• Molecular Weight: 448.62 g/mol
• Exact Mass: 448.30
• IUPAC Name: ethane;5-methyl-1H-indazole;1-[4-(6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2ncnc3c2CC(C)CC3)CC1.CC.Cc1ccc2[nH]ncc2c1
• InChI: InChI=1S/C16H22N4O.C8H8N2.C2H6/c1-3-15(21)19-6-8-20(9-7-19)16-13-10-12(2)4-5-14(13)17-11-18-16;1-6-2-3-8-7(4-6)5-9-10-8;1-2/h3,11-12H,1,4-10H2,2H3;2-5H,1H3,(H,9,10);1-2H3
• InChIKey: DYESGFMICPYXQE-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.62
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
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 ethane;5-methyl-1H-indazole;1-[4-(6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of ethane;5-methyl-1H-indazole;1-[4-(6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one (CID 153334181) is ethane;5-methyl-1H-indazole;1-[4-(6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for ethane;5-methyl-1H-indazole;1-[4-(6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for ethane;5-methyl-1H-indazole;1-[4-(6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c2CC(C)CC3)CC1.CC.Cc1ccc2[nH]ncc2c1.

What is the InChIKey of ethane;5-methyl-1H-indazole;1-[4-(6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is DYESGFMICPYXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O.C8H8N2.C2H6/c1-3-15(21)19-6-8-20(9-7-19)16-13-10-12(2)4-5-14(13)17-11-18-16;1-6-2-3-8-7(4-6)5-9-10-8;1-2/h3,11-12H,1,4-10H2,2H3;2-5H,1H3,(H,9,10);1-2H3.

What are the key properties of ethane;5-methyl-1H-indazole;1-[4-(6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one?

ethane;5-methyl-1H-indazole;1-[4-(6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 448.62 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-methyl-1H-indazole;1-[4-(6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 153334181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).