6-[1-(7-methyl-1H-indazol-5-yl)-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butan-2-yl]pyridine-3-carbaldehyde

C31H32N6O3 — CID 11341642

About 6-[1-(7-methyl-1H-indazol-5-yl)-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butan-2-yl]pyridine-3-carbaldehyde

6-[1-(7-methyl-1H-indazol-5-yl)-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butan-2-yl]pyridine-3-carbaldehyde (PubChem CID 11341642) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is 6-[1-(7-methyl-1H-indazol-5-yl)-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butan-2-yl]pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 6-[1-(7-methyl-1H-indazol-5-yl)-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butan-2-yl]pyridine-3-carbaldehyde
• PubChem CID: 11341642
• Molecular Formula: C31H32N6O3
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.25
• IUPAC Name: 6-[1-(7-methyl-1H-indazol-5-yl)-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butan-2-yl]pyridine-3-carbaldehyde
• SMILES: Cc1cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccc(C=O)cn2)cc2cn[nH]c12
• InChI: InChI=1S/C31H32N6O3/c1-20-12-22(14-25-17-33-35-30(20)25)13-24(27-7-6-21(19-38)16-32-27)15-29(39)36-10-8-26(9-11-36)37-18-23-4-2-3-5-28(23)34-31(37)40/h2-7,12,14,16-17,19,24,26H,8-11,13,15,18H2,1H3,(H,33,35)(H,34,40)
• InChIKey: DGLCQJOSRUUFHF-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[1-(7-methyl-1H-indazol-5-yl)-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butan-2-yl]pyridine-3-carbaldehyde?

The IUPAC name of 6-[1-(7-methyl-1H-indazol-5-yl)-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butan-2-yl]pyridine-3-carbaldehyde (CID 11341642) is 6-[1-(7-methyl-1H-indazol-5-yl)-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butan-2-yl]pyridine-3-carbaldehyde.

What is the SMILES notation for 6-[1-(7-methyl-1H-indazol-5-yl)-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butan-2-yl]pyridine-3-carbaldehyde?

The canonical SMILES for 6-[1-(7-methyl-1H-indazol-5-yl)-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butan-2-yl]pyridine-3-carbaldehyde is Cc1cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccc(C=O)cn2)cc2cn[nH]c12.

What is the InChIKey of 6-[1-(7-methyl-1H-indazol-5-yl)-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butan-2-yl]pyridine-3-carbaldehyde?

The InChIKey is DGLCQJOSRUUFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3/c1-20-12-22(14-25-17-33-35-30(20)25)13-24(27-7-6-21(19-38)16-32-27)15-29(39)36-10-8-26(9-11-36)37-18-23-4-2-3-5-28(23)34-31(37)40/h2-7,12,14,16-17,19,24,26H,8-11,13,15,18H2,1H3,(H,33,35)(H,34,40).

What are the key properties of 6-[1-(7-methyl-1H-indazol-5-yl)-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butan-2-yl]pyridine-3-carbaldehyde?

6-[1-(7-methyl-1H-indazol-5-yl)-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butan-2-yl]pyridine-3-carbaldehyde has a molecular weight of 536.64 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(7-methyl-1H-indazol-5-yl)-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butan-2-yl]pyridine-3-carbaldehyde is sourced from PubChem (CID 11341642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).