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

C31H38N6O3 — CID 91471370

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

2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-3,4-dihydroquinazolin-1-yl)piperidin-1-yl]-1-piperidin-1-ylbutane-1,4-dione (PubChem CID 91471370) has the molecular formula C31H38N6O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-3,4-dihydroquinazolin-1-yl)piperidin-1-yl]-1-piperidin-1-ylbutane-1,4-dione.

Molecular Properties

• Compound Name: 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-3,4-dihydroquinazolin-1-yl)piperidin-1-yl]-1-piperidin-1-ylbutane-1,4-dione
• PubChem CID: 91471370
• Molecular Formula: C31H38N6O3
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.30
• IUPAC Name: 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-3,4-dihydroquinazolin-1-yl)piperidin-1-yl]-1-piperidin-1-ylbutane-1,4-dione
• SMILES: Cc1cc(CC(CC(=O)N2CCC(N3C(=O)NCc4ccccc43)CC2)C(=O)N2CCCCC2)cc2cn[nH]c12
• InChI: InChI=1S/C31H38N6O3/c1-21-15-22(17-25-20-33-34-29(21)25)16-24(30(39)36-11-5-2-6-12-36)18-28(38)35-13-9-26(10-14-35)37-27-8-4-3-7-23(27)19-32-31(37)40/h3-4,7-8,15,17,20,24,26H,2,5-6,9-14,16,18-19H2,1H3,(H,32,40)(H,33,34)
• InChIKey: MUUANCYVKKTPAB-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 101.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	4.15
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]-4-[4-(2-oxo-3,4-dihydroquinazolin-1-yl)piperidin-1-yl]-1-piperidin-1-ylbutane-1,4-dione?

The IUPAC name of 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-3,4-dihydroquinazolin-1-yl)piperidin-1-yl]-1-piperidin-1-ylbutane-1,4-dione (CID 91471370) is 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-3,4-dihydroquinazolin-1-yl)piperidin-1-yl]-1-piperidin-1-ylbutane-1,4-dione.

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

The canonical SMILES for 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-3,4-dihydroquinazolin-1-yl)piperidin-1-yl]-1-piperidin-1-ylbutane-1,4-dione is Cc1cc(CC(CC(=O)N2CCC(N3C(=O)NCc4ccccc43)CC2)C(=O)N2CCCCC2)cc2cn[nH]c12.

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

The InChIKey is MUUANCYVKKTPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O3/c1-21-15-22(17-25-20-33-34-29(21)25)16-24(30(39)36-11-5-2-6-12-36)18-28(38)35-13-9-26(10-14-35)37-27-8-4-3-7-23(27)19-32-31(37)40/h3-4,7-8,15,17,20,24,26H,2,5-6,9-14,16,18-19H2,1H3,(H,32,40)(H,33,34).

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

2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-3,4-dihydroquinazolin-1-yl)piperidin-1-yl]-1-piperidin-1-ylbutane-1,4-dione has a molecular weight of 542.68 g/mol, XLogP of 4.15, 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]-4-[4-(2-oxo-3,4-dihydroquinazolin-1-yl)piperidin-1-yl]-1-piperidin-1-ylbutane-1,4-dione is sourced from PubChem (CID 91471370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).