2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-methylpiperidin-1-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione

C32H40N6O3 — CID 21102037

About 2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-methylpiperidin-1-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione

2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-methylpiperidin-1-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 21102037) has the molecular formula C32H40N6O3 and a molecular weight of 556.71 g/mol. Its IUPAC name is 2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-methylpiperidin-1-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: 2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-methylpiperidin-1-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
• PubChem CID: 21102037
• Molecular Formula: C32H40N6O3
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.32
• IUPAC Name: 2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-methylpiperidin-1-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
• SMILES: Cc1cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(C)CC2)cc2cn[nH]c12
• InChI: InChI=1S/C32H40N6O3/c1-21-7-11-37(12-8-21)31(40)25(16-23-15-22(2)30-26(17-23)19-33-35-30)18-29(39)36-13-9-27(10-14-36)38-20-24-5-3-4-6-28(24)34-32(38)41/h3-6,15,17,19,21,25,27H,7-14,16,18,20H2,1-2H3,(H,33,35)(H,34,41)
• InChIKey: LGPJPEYOSHPRNS-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 101.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-methylpiperidin-1-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?

The IUPAC name of 2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-methylpiperidin-1-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione (CID 21102037) is 2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-methylpiperidin-1-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione.

What is the SMILES notation for 2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-methylpiperidin-1-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?

The canonical SMILES for 2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-methylpiperidin-1-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione is Cc1cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(C)CC2)cc2cn[nH]c12.

What is the InChIKey of 2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-methylpiperidin-1-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?

The InChIKey is LGPJPEYOSHPRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O3/c1-21-7-11-37(12-8-21)31(40)25(16-23-15-22(2)30-26(17-23)19-33-35-30)18-29(39)36-13-9-27(10-14-36)38-20-24-5-3-4-6-28(24)34-32(38)41/h3-6,15,17,19,21,25,27H,7-14,16,18,20H2,1-2H3,(H,33,35)(H,34,41).

What are the key properties of 2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-methylpiperidin-1-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?

2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-methylpiperidin-1-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 556.71 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-methylpiperidin-1-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 21102037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).