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

C24H27ClN6O — CID 139402698

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

1-[4-[(6R)-7-(6-chloro-5-methyl-1H-indazol-4-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 139402698) has the molecular formula C24H27ClN6O and a molecular weight of 450.97 g/mol. Its IUPAC name is 1-[4-[(6R)-7-(6-chloro-5-methyl-1H-indazol-4-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[(6R)-7-(6-chloro-5-methyl-1H-indazol-4-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 139402698
• Molecular Formula: C24H27ClN6O
• Molecular Weight: 450.97 g/mol
• Exact Mass: 450.19
• IUPAC Name: 1-[4-[(6R)-7-(6-chloro-5-methyl-1H-indazol-4-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2ncnc3c2C[C@@H](C)C(c2c(C)c(Cl)cc4[nH]ncc24)C3)CC1
• InChI: InChI=1S/C24H27ClN6O/c1-4-22(32)30-5-7-31(8-6-30)24-17-9-14(2)16(10-20(17)26-13-27-24)23-15(3)19(25)11-21-18(23)12-28-29-21/h4,11-14,16H,1,5-10H2,2-3H3,(H,28,29)/t14-,16?/m1/s1
• InChIKey: JRYOGPADGVPNSJ-IURRXHLWSA-N
• XLogP: 3.67
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.97
LogP ≤ 5	3.67
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 1-[4-[(6R)-7-(6-chloro-5-methyl-1H-indazol-4-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[(6R)-7-(6-chloro-5-methyl-1H-indazol-4-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 139402698) is 1-[4-[(6R)-7-(6-chloro-5-methyl-1H-indazol-4-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[(6R)-7-(6-chloro-5-methyl-1H-indazol-4-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c2C[C@@H](C)C(c2c(C)c(Cl)cc4[nH]ncc24)C3)CC1.

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

The InChIKey is JRYOGPADGVPNSJ-IURRXHLWSA-N. The full InChI is InChI=1S/C24H27ClN6O/c1-4-22(32)30-5-7-31(8-6-30)24-17-9-14(2)16(10-20(17)26-13-27-24)23-15(3)19(25)11-21-18(23)12-28-29-21/h4,11-14,16H,1,5-10H2,2-3H3,(H,28,29)/t14-,16?/m1/s1.

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

1-[4-[(6R)-7-(6-chloro-5-methyl-1H-indazol-4-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 450.97 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(6R)-7-(6-chloro-5-methyl-1H-indazol-4-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139402698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).