2-[(3,4-diethylphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione

C38H54N6O3 — CID 59260997

About 2-[(3,4-diethylphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione

2-[(3,4-diethylphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 59260997) has the molecular formula C38H54N6O3 and a molecular weight of 642.89 g/mol. Its IUPAC name is 2-[(3,4-diethylphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: 2-[(3,4-diethylphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
• PubChem CID: 59260997
• Molecular Formula: C38H54N6O3
• Molecular Weight: 642.89 g/mol
• Exact Mass: 642.43
• IUPAC Name: 2-[(3,4-diethylphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
• SMILES: CCc1ccc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(C)CC3)CC2)cc1CC
• InChI: InChI=1S/C38H54N6O3/c1-4-29-11-10-28(24-30(29)5-2)25-32(37(46)43-18-12-33(13-19-43)41-22-20-40(3)21-23-41)26-36(45)42-16-14-34(15-17-42)44-27-31-8-6-7-9-35(31)39-38(44)47/h6-11,24,32-34H,4-5,12-23,25-27H2,1-3H3,(H,39,47)
• InChIKey: YFGGCPMKERCSMK-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 79.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.89
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(3,4-diethylphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione (CID 59260997) is 2-[(3,4-diethylphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-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-[(3,4-diethylphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?

The canonical SMILES for 2-[(3,4-diethylphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione is CCc1ccc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(C)CC3)CC2)cc1CC.

What is the InChIKey of 2-[(3,4-diethylphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?

The InChIKey is YFGGCPMKERCSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N6O3/c1-4-29-11-10-28(24-30(29)5-2)25-32(37(46)43-18-12-33(13-19-43)41-22-20-40(3)21-23-41)26-36(45)42-16-14-34(15-17-42)44-27-31-8-6-7-9-35(31)39-38(44)47/h6-11,24,32-34H,4-5,12-23,25-27H2,1-3H3,(H,39,47).

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

2-[(3,4-diethylphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 642.89 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-diethylphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 59260997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).