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

C25H30N6O2 — CID 146389624

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

1-[4-[2-methoxy-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146389624) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 1-[4-[2-methoxy-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-methoxy-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 146389624
• Molecular Formula: C25H30N6O2
• Molecular Weight: 446.56 g/mol
• Exact Mass: 446.24
• IUPAC Name: 1-[4-[2-methoxy-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC)nc3c2CC(C)C(c2c(C)ccc4[nH]ncc24)C3)CC1
• InChI: InChI=1S/C25H30N6O2/c1-5-22(32)30-8-10-31(11-9-30)24-18-12-16(3)17(13-21(18)27-25(28-24)33-4)23-15(2)6-7-20-19(23)14-26-29-20/h5-7,14,16-17H,1,8-13H2,2-4H3,(H,26,29)
• InChIKey: LIODRPGYKIHCNO-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.56
LogP ≤ 5	3.02
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 1-[4-[2-methoxy-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[2-methoxy-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146389624) is 1-[4-[2-methoxy-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[2-methoxy-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC)nc3c2CC(C)C(c2c(C)ccc4[nH]ncc24)C3)CC1.

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

The InChIKey is LIODRPGYKIHCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-5-22(32)30-8-10-31(11-9-30)24-18-12-16(3)17(13-21(18)27-25(28-24)33-4)23-15(2)6-7-20-19(23)14-26-29-20/h5-7,14,16-17H,1,8-13H2,2-4H3,(H,26,29).

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

1-[4-[2-methoxy-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 446.56 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-methoxy-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146389624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).