1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4,5,6-tetrahydroquinazolin-3-yl)piperidin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)butane-1,4-dione

C38H54N6O3 — CID 142887034

About 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4,5,6-tetrahydroquinazolin-3-yl)piperidin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)butane-1,4-dione

1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4,5,6-tetrahydroquinazolin-3-yl)piperidin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)butane-1,4-dione (PubChem CID 142887034) has the molecular formula C38H54N6O3 and a molecular weight of 642.89 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4,5,6-tetrahydroquinazolin-3-yl)piperidin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4,5,6-tetrahydroquinazolin-3-yl)piperidin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)butane-1,4-dione
• PubChem CID: 142887034
• Molecular Formula: C38H54N6O3
• Molecular Weight: 642.89 g/mol
• Exact Mass: 642.43
• IUPAC Name: 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4,5,6-tetrahydroquinazolin-3-yl)piperidin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)butane-1,4-dione
• SMILES: CN1CCN(C2CCN(C(=O)C(CC(=O)N3CCC(N4CC5=C(C=CCC5)NC4=O)CC3)Cc3ccc4c(c3)CCCC4)CC2)CC1
• InChI: InChI=1S/C38H54N6O3/c1-40-20-22-41(23-21-40)33-12-18-43(19-13-33)37(46)32(25-28-10-11-29-6-2-3-7-30(29)24-28)26-36(45)42-16-14-34(15-17-42)44-27-31-8-4-5-9-35(31)39-38(44)47/h5,9-11,24,32-34H,2-4,6-8,12-23,25-27H2,1H3,(H,39,47)
• InChIKey: LUNNTJURMZYGJB-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 79.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.89
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4,5,6-tetrahydroquinazolin-3-yl)piperidin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)butane-1,4-dione?

The IUPAC name of 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4,5,6-tetrahydroquinazolin-3-yl)piperidin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)butane-1,4-dione (CID 142887034) is 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4,5,6-tetrahydroquinazolin-3-yl)piperidin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)butane-1,4-dione.

What is the SMILES notation for 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4,5,6-tetrahydroquinazolin-3-yl)piperidin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)butane-1,4-dione?

The canonical SMILES for 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4,5,6-tetrahydroquinazolin-3-yl)piperidin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)butane-1,4-dione is CN1CCN(C2CCN(C(=O)C(CC(=O)N3CCC(N4CC5=C(C=CCC5)NC4=O)CC3)Cc3ccc4c(c3)CCCC4)CC2)CC1.

What is the InChIKey of 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4,5,6-tetrahydroquinazolin-3-yl)piperidin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)butane-1,4-dione?

The InChIKey is LUNNTJURMZYGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N6O3/c1-40-20-22-41(23-21-40)33-12-18-43(19-13-33)37(46)32(25-28-10-11-29-6-2-3-7-30(29)24-28)26-36(45)42-16-14-34(15-17-42)44-27-31-8-4-5-9-35(31)39-38(44)47/h5,9-11,24,32-34H,2-4,6-8,12-23,25-27H2,1H3,(H,39,47).

What are the key properties of 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4,5,6-tetrahydroquinazolin-3-yl)piperidin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)butane-1,4-dione?

1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4,5,6-tetrahydroquinazolin-3-yl)piperidin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)butane-1,4-dione has a molecular weight of 642.89 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4,5,6-tetrahydroquinazolin-3-yl)piperidin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)butane-1,4-dione is sourced from PubChem (CID 142887034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).