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

C24H28N6O2 — CID 139406560

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

1-[4-[(6R)-6-(hydroxymethyl)-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 139406560) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-[4-[(6R)-6-(hydroxymethyl)-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-[(6R)-6-(hydroxymethyl)-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 139406560
• Molecular Formula: C24H28N6O2
• Molecular Weight: 432.53 g/mol
• Exact Mass: 432.23
• IUPAC Name: 1-[4-[(6R)-6-(hydroxymethyl)-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(c2ncnc3c2C[C@@H](CO)C(c2c(C)ccc4[nH]ncc24)C3)CC1
• InChI: InChI=1S/C24H28N6O2/c1-3-22(32)29-6-8-30(9-7-29)24-18-10-16(13-31)17(11-21(18)25-14-26-24)23-15(2)4-5-20-19(23)12-27-28-20/h3-5,12,14,16-17,31H,1,6-11,13H2,2H3,(H,27,28)/t16-,17?/m0/s1
• InChIKey: NJFYYHNLBAQHHL-BHWOMJMDSA-N
• XLogP: 1.99
• TPSA: 98.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.53
LogP ≤ 5	1.99
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 1-[4-[(6R)-6-(hydroxymethyl)-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-[(6R)-6-(hydroxymethyl)-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 139406560) is 1-[4-[(6R)-6-(hydroxymethyl)-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-[(6R)-6-(hydroxymethyl)-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-[(6R)-6-(hydroxymethyl)-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(c2ncnc3c2C[C@@H](CO)C(c2c(C)ccc4[nH]ncc24)C3)CC1.

What is the InChIKey of 1-[4-[(6R)-6-(hydroxymethyl)-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 NJFYYHNLBAQHHL-BHWOMJMDSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-3-22(32)29-6-8-30(9-7-29)24-18-10-16(13-31)17(11-21(18)25-14-26-24)23-15(2)4-5-20-19(23)12-27-28-20/h3-5,12,14,16-17,31H,1,6-11,13H2,2H3,(H,27,28)/t16-,17?/m0/s1.

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

1-[4-[(6R)-6-(hydroxymethyl)-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 432.53 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(6R)-6-(hydroxymethyl)-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 139406560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).