(2R)-2-[(4-methoxy-3,5-dimethylphenyl)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

C37H52N6O4 — CID 22945644

About (2R)-2-[(4-methoxy-3,5-dimethylphenyl)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

(2R)-2-[(4-methoxy-3,5-dimethylphenyl)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 22945644) has the molecular formula C37H52N6O4 and a molecular weight of 644.86 g/mol. Its IUPAC name is (2R)-2-[(4-methoxy-3,5-dimethylphenyl)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: (2R)-2-[(4-methoxy-3,5-dimethylphenyl)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: 22945644
• Molecular Formula: C37H52N6O4
• Molecular Weight: 644.86 g/mol
• Exact Mass: 644.41
• IUPAC Name: (2R)-2-[(4-methoxy-3,5-dimethylphenyl)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: COc1c(C)cc(C[C@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(C)CC3)CC2)cc1C
• InChI: InChI=1S/C37H52N6O4/c1-26-21-28(22-27(2)35(26)47-4)23-30(36(45)42-15-9-31(10-16-42)40-19-17-39(3)18-20-40)24-34(44)41-13-11-32(12-14-41)43-25-29-7-5-6-8-33(29)38-37(43)46/h5-8,21-22,30-32H,9-20,23-25H2,1-4H3,(H,38,46)/t30-/m1/s1
• InChIKey: CVSMHLPSSWEBIA-SSEXGKCCSA-N
• XLogP: 4.14
• TPSA: 88.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.86
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methoxy-3,5-dimethylphenyl)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 (2R)-2-[(4-methoxy-3,5-dimethylphenyl)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 22945644) is (2R)-2-[(4-methoxy-3,5-dimethylphenyl)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 (2R)-2-[(4-methoxy-3,5-dimethylphenyl)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 (2R)-2-[(4-methoxy-3,5-dimethylphenyl)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 COc1c(C)cc(C[C@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(C)CC3)CC2)cc1C.

What is the InChIKey of (2R)-2-[(4-methoxy-3,5-dimethylphenyl)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 CVSMHLPSSWEBIA-SSEXGKCCSA-N. The full InChI is InChI=1S/C37H52N6O4/c1-26-21-28(22-27(2)35(26)47-4)23-30(36(45)42-15-9-31(10-16-42)40-19-17-39(3)18-20-40)24-34(44)41-13-11-32(12-14-41)43-25-29-7-5-6-8-33(29)38-37(43)46/h5-8,21-22,30-32H,9-20,23-25H2,1-4H3,(H,38,46)/t30-/m1/s1.

What are the key properties of (2R)-2-[(4-methoxy-3,5-dimethylphenyl)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?

(2R)-2-[(4-methoxy-3,5-dimethylphenyl)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 644.86 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-methoxy-3,5-dimethylphenyl)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 22945644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).