2-[(4-bromo-3-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione

C34H45BrN6O3 — CID 173202929

About 2-[(4-bromo-3-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione

2-[(4-bromo-3-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione (PubChem CID 173202929) has the molecular formula C34H45BrN6O3 and a molecular weight of 665.68 g/mol. Its IUPAC name is 2-[(4-bromo-3-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione.

Molecular Properties

• Compound Name: 2-[(4-bromo-3-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione
• PubChem CID: 173202929
• Molecular Formula: C34H45BrN6O3
• Molecular Weight: 665.68 g/mol
• Exact Mass: 664.27
• IUPAC Name: 2-[(4-bromo-3-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione
• SMILES: Cc1cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCNCC3)CC2)ccc1Br
• InChI: InChI=1S/C34H45BrN6O3/c1-24-20-25(6-7-30(24)35)21-27(33(43)40-16-8-28(9-17-40)38-18-12-36-13-19-38)22-32(42)39-14-10-29(11-15-39)41-23-26-4-2-3-5-31(26)37-34(41)44/h2-7,20,27-29,36H,8-19,21-23H2,1H3,(H,37,44)
• InChIKey: NSJUERVVJWJLFV-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 88.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.68
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione?

The IUPAC name of 2-[(4-bromo-3-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione (CID 173202929) is 2-[(4-bromo-3-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione.

What is the SMILES notation for 2-[(4-bromo-3-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione?

The canonical SMILES for 2-[(4-bromo-3-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione is Cc1cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCNCC3)CC2)ccc1Br.

What is the InChIKey of 2-[(4-bromo-3-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione?

The InChIKey is NSJUERVVJWJLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45BrN6O3/c1-24-20-25(6-7-30(24)35)21-27(33(43)40-16-8-28(9-17-40)38-18-12-36-13-19-38)22-32(42)39-14-10-29(11-15-39)41-23-26-4-2-3-5-31(26)37-34(41)44/h2-7,20,27-29,36H,8-19,21-23H2,1H3,(H,37,44).

What are the key properties of 2-[(4-bromo-3-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione?

2-[(4-bromo-3-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione has a molecular weight of 665.68 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromo-3-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione is sourced from PubChem (CID 173202929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).