N-(2,3-dihydro-1H-inden-4-yl)-4-methyl-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide

C39H41N5O2 — CID 58829472

About N-(2,3-dihydro-1H-inden-4-yl)-4-methyl-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide

N-(2,3-dihydro-1H-inden-4-yl)-4-methyl-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide (PubChem CID 58829472) has the molecular formula C39H41N5O2 and a molecular weight of 611.79 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-4-yl)-4-methyl-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1H-inden-4-yl)-4-methyl-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide
• PubChem CID: 58829472
• Molecular Formula: C39H41N5O2
• Molecular Weight: 611.79 g/mol
• Exact Mass: 611.33
• IUPAC Name: N-(2,3-dihydro-1H-inden-4-yl)-4-methyl-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cccc3c2CCC3)cc1-c1ccc2nc(Nc3ccc(OCCCN4CCCCC4)cc3)ncc2c1
• InChI: InChI=1S/C39H41N5O2/c1-27-12-13-30(38(45)42-37-11-6-9-28-8-5-10-34(28)37)25-35(27)29-14-19-36-31(24-29)26-40-39(43-36)41-32-15-17-33(18-16-32)46-23-7-22-44-20-3-2-4-21-44/h6,9,11-19,24-26H,2-5,7-8,10,20-23H2,1H3,(H,42,45)(H,40,41,43)
• InChIKey: SCXIPIMUEQAWBX-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-4-yl)-4-methyl-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide?

The IUPAC name of N-(2,3-dihydro-1H-inden-4-yl)-4-methyl-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide (CID 58829472) is N-(2,3-dihydro-1H-inden-4-yl)-4-methyl-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide.

What is the SMILES notation for N-(2,3-dihydro-1H-inden-4-yl)-4-methyl-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide?

The canonical SMILES for N-(2,3-dihydro-1H-inden-4-yl)-4-methyl-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide is Cc1ccc(C(=O)Nc2cccc3c2CCC3)cc1-c1ccc2nc(Nc3ccc(OCCCN4CCCCC4)cc3)ncc2c1.

What is the InChIKey of N-(2,3-dihydro-1H-inden-4-yl)-4-methyl-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide?

The InChIKey is SCXIPIMUEQAWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N5O2/c1-27-12-13-30(38(45)42-37-11-6-9-28-8-5-10-34(28)37)25-35(27)29-14-19-36-31(24-29)26-40-39(43-36)41-32-15-17-33(18-16-32)46-23-7-22-44-20-3-2-4-21-44/h6,9,11-19,24-26H,2-5,7-8,10,20-23H2,1H3,(H,42,45)(H,40,41,43).

What are the key properties of N-(2,3-dihydro-1H-inden-4-yl)-4-methyl-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide?

N-(2,3-dihydro-1H-inden-4-yl)-4-methyl-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide has a molecular weight of 611.79 g/mol, XLogP of 8.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1H-inden-4-yl)-4-methyl-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide is sourced from PubChem (CID 58829472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).