(2R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(naphthalen-1-ylmethyl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione

C38H48N6O3 — CID 22945598

About (2R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(naphthalen-1-ylmethyl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione

(2R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(naphthalen-1-ylmethyl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 22945598) has the molecular formula C38H48N6O3 and a molecular weight of 636.84 g/mol. Its IUPAC name is (2R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(naphthalen-1-ylmethyl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(naphthalen-1-ylmethyl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
• PubChem CID: 22945598
• Molecular Formula: C38H48N6O3
• Molecular Weight: 636.84 g/mol
• Exact Mass: 636.38
• IUPAC Name: (2R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(naphthalen-1-ylmethyl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
• SMILES: CN1CCN(C2CCN(C(=O)[C@@H](CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)Cc3cccc4ccccc34)CC2)CC1
• InChI: InChI=1S/C38H48N6O3/c1-40-21-23-41(24-22-40)32-13-19-43(20-14-32)37(46)31(25-29-10-6-9-28-7-2-4-11-34(28)29)26-36(45)42-17-15-33(16-18-42)44-27-30-8-3-5-12-35(30)39-38(44)47/h2-12,31-33H,13-27H2,1H3,(H,39,47)/t31-/m1/s1
• InChIKey: BGFHDHKTUIEBME-WJOKGBTCSA-N
• XLogP: 4.67
• 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	636.84
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(naphthalen-1-ylmethyl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione (CID 22945598) is (2R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(naphthalen-1-ylmethyl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione.

What is the SMILES notation for (2R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(naphthalen-1-ylmethyl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?

The canonical SMILES for (2R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(naphthalen-1-ylmethyl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione is CN1CCN(C2CCN(C(=O)[C@@H](CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)Cc3cccc4ccccc34)CC2)CC1.

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

The InChIKey is BGFHDHKTUIEBME-WJOKGBTCSA-N. The full InChI is InChI=1S/C38H48N6O3/c1-40-21-23-41(24-22-40)32-13-19-43(20-14-32)37(46)31(25-29-10-6-9-28-7-2-4-11-34(28)29)26-36(45)42-17-15-33(16-18-42)44-27-30-8-3-5-12-35(30)39-38(44)47/h2-12,31-33H,13-27H2,1H3,(H,39,47)/t31-/m1/s1.

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

(2R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(naphthalen-1-ylmethyl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 636.84 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(naphthalen-1-ylmethyl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 22945598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).