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-(2-phenylethyl)urea

C36H49N7O4 — CID 58864251

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-(2-phenylethyl)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-(2-phenylethyl)urea (PubChem CID 58864251) 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-(2-phenylethyl)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-(2-phenylethyl)urea
• PubChem CID: 58864251
• 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-(2-phenylethyl)urea
• SMILES: O=C(NCCc1ccccc1)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
• InChI: InChI=1S/C36H49N7O4/c44-33(41-21-16-30(17-22-41)43-26-28-11-5-6-12-31(28)39-36(43)47)25-32(38-35(46)37-18-13-27-9-3-1-4-10-27)34(45)42-23-14-29(15-24-42)40-19-7-2-8-20-40/h1,3-6,9-12,29-30,32H,2,7-8,13-26H2,(H,39,47)(H2,37,38,46)/t32-/m0/s1
• InChIKey: MVZRCPAAIPOQNB-YTTGMZPUSA-N
• XLogP: 3.80
• TPSA: 117.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.83
LogP ≤ 5	3.80
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-(2-phenylethyl)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-(2-phenylethyl)urea (CID 58864251) 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-(2-phenylethyl)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-(2-phenylethyl)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-(2-phenylethyl)urea is O=C(NCCc1ccccc1)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1.

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-(2-phenylethyl)urea?

The InChIKey is MVZRCPAAIPOQNB-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H49N7O4/c44-33(41-21-16-30(17-22-41)43-26-28-11-5-6-12-31(28)39-36(43)47)25-32(38-35(46)37-18-13-27-9-3-1-4-10-27)34(45)42-23-14-29(15-24-42)40-19-7-2-8-20-40/h1,3-6,9-12,29-30,32H,2,7-8,13-26H2,(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-(2-phenylethyl)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-(2-phenylethyl)urea has a molecular weight of 643.83 g/mol, XLogP of 3.80, 9 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-(2-phenylethyl)urea is sourced from PubChem (CID 58864251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).