1-(2,4-dimethylphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea

C36H49N7O4 — CID 58864395

About 1-(2,4-dimethylphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea

1-(2,4-dimethylphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea (PubChem CID 58864395) has the molecular formula C36H49N7O4 and a molecular weight of 643.83 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea.

Molecular Properties

• Compound Name: 1-(2,4-dimethylphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea
• PubChem CID: 58864395
• Molecular Formula: C36H49N7O4
• Molecular Weight: 643.83 g/mol
• Exact Mass: 643.38
• IUPAC Name: 1-(2,4-dimethylphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea
• SMILES: Cc1ccc(NC(=O)N[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)c(C)c1
• InChI: InChI=1S/C36H49N7O4/c1-25-10-11-30(26(2)22-25)37-35(46)38-32(34(45)42-20-12-28(13-21-42)40-16-6-3-7-17-40)23-33(44)41-18-14-29(15-19-41)43-24-27-8-4-5-9-31(27)39-36(43)47/h4-5,8-11,22,28-29,32H,3,6-7,12-21,23-24H2,1-2H3,(H,39,47)(H2,37,38,46)/t32-/m0/s1
• InChIKey: YCQKVHDYNIQKBJ-YTTGMZPUSA-N
• XLogP: 4.70
• TPSA: 117.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.83
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea?

The IUPAC name of 1-(2,4-dimethylphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea (CID 58864395) is 1-(2,4-dimethylphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea.

What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea?

The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea is Cc1ccc(NC(=O)N[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)c(C)c1.

What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea?

The InChIKey is YCQKVHDYNIQKBJ-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H49N7O4/c1-25-10-11-30(26(2)22-25)37-35(46)38-32(34(45)42-20-12-28(13-21-42)40-16-6-3-7-17-40)23-33(44)41-18-14-29(15-19-41)43-24-27-8-4-5-9-31(27)39-36(43)47/h4-5,8-11,22,28-29,32H,3,6-7,12-21,23-24H2,1-2H3,(H,39,47)(H2,37,38,46)/t32-/m0/s1.

What are the key properties of 1-(2,4-dimethylphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea?

1-(2,4-dimethylphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea has a molecular weight of 643.83 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethylphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea is sourced from PubChem (CID 58864395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).