1-[(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]-3-(3-ethylphenyl)urea

C36H49N7O4 — CID 58864318

About 1-[(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]-3-(3-ethylphenyl)urea

1-[(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]-3-(3-ethylphenyl)urea (PubChem CID 58864318) has the molecular formula C36H49N7O4 and a molecular weight of 643.83 g/mol. Its IUPAC name is 1-[(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]-3-(3-ethylphenyl)urea.

Molecular Properties

• Compound Name: 1-[(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]-3-(3-ethylphenyl)urea
• PubChem CID: 58864318
• Molecular Formula: C36H49N7O4
• Molecular Weight: 643.83 g/mol
• Exact Mass: 643.38
• IUPAC Name: 1-[(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]-3-(3-ethylphenyl)urea
• SMILES: CCc1cccc(NC(=O)N[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)c1
• InChI: InChI=1S/C36H49N7O4/c1-2-26-9-8-11-28(23-26)37-35(46)38-32(34(45)42-21-13-29(14-22-42)40-17-6-3-7-18-40)24-33(44)41-19-15-30(16-20-41)43-25-27-10-4-5-12-31(27)39-36(43)47/h4-5,8-12,23,29-30,32H,2-3,6-7,13-22,24-25H2,1H3,(H,39,47)(H2,37,38,46)/t32-/m0/s1
• InChIKey: NVOUWXQXZQSPRN-YTTGMZPUSA-N
• XLogP: 4.64
• TPSA: 117.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.83
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(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]-3-(3-ethylphenyl)urea?

The IUPAC name of 1-[(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]-3-(3-ethylphenyl)urea (CID 58864318) is 1-[(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]-3-(3-ethylphenyl)urea.

What is the SMILES notation for 1-[(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]-3-(3-ethylphenyl)urea?

The canonical SMILES for 1-[(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]-3-(3-ethylphenyl)urea is CCc1cccc(NC(=O)N[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)c1.

What is the InChIKey of 1-[(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]-3-(3-ethylphenyl)urea?

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

What are the key properties of 1-[(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]-3-(3-ethylphenyl)urea?

1-[(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]-3-(3-ethylphenyl)urea has a molecular weight of 643.83 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(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]-3-(3-ethylphenyl)urea is sourced from PubChem (CID 58864318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).