1-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]-3-(3-oxo-1-phenylbutan-2-yl)urea

C43H49N5O6 — CID 4181045

About 1-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]-3-(3-oxo-1-phenylbutan-2-yl)urea

1-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]-3-(3-oxo-1-phenylbutan-2-yl)urea (PubChem CID 4181045) has the molecular formula C43H49N5O6 and a molecular weight of 731.89 g/mol. Its IUPAC name is 1-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]-3-(3-oxo-1-phenylbutan-2-yl)urea.

Molecular Properties

• Compound Name: 1-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]-3-(3-oxo-1-phenylbutan-2-yl)urea
• PubChem CID: 4181045
• Molecular Formula: C43H49N5O6
• Molecular Weight: 731.89 g/mol
• Exact Mass: 731.37
• IUPAC Name: 1-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]-3-(3-oxo-1-phenylbutan-2-yl)urea
• SMILES: CC(=O)C(Cc1ccccc1)NC(=O)Nc1cccc(C2OC(CN3CCC4(CC3)C(=O)NCN4c3ccccc3)C(C)C(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C43H49N5O6/c1-29-38(26-47-22-20-43(21-23-47)41(51)44-28-48(43)36-14-7-4-8-15-36)53-40(54-39(29)33-18-16-32(27-49)17-19-33)34-12-9-13-35(25-34)45-42(52)46-37(30(2)50)24-31-10-5-3-6-11-31/h3-19,25,29,37-40,49H,20-24,26-28H2,1-2H3,(H,44,51)(H2,45,46,52)
• InChIKey: GYDRYVWGXHPKLZ-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 132.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.89
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]-3-(3-oxo-1-phenylbutan-2-yl)urea?

The IUPAC name of 1-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]-3-(3-oxo-1-phenylbutan-2-yl)urea (CID 4181045) is 1-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]-3-(3-oxo-1-phenylbutan-2-yl)urea.

What is the SMILES notation for 1-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]-3-(3-oxo-1-phenylbutan-2-yl)urea?

The canonical SMILES for 1-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]-3-(3-oxo-1-phenylbutan-2-yl)urea is CC(=O)C(Cc1ccccc1)NC(=O)Nc1cccc(C2OC(CN3CCC4(CC3)C(=O)NCN4c3ccccc3)C(C)C(c3ccc(CO)cc3)O2)c1.

What is the InChIKey of 1-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]-3-(3-oxo-1-phenylbutan-2-yl)urea?

The InChIKey is GYDRYVWGXHPKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N5O6/c1-29-38(26-47-22-20-43(21-23-47)41(51)44-28-48(43)36-14-7-4-8-15-36)53-40(54-39(29)33-18-16-32(27-49)17-19-33)34-12-9-13-35(25-34)45-42(52)46-37(30(2)50)24-31-10-5-3-6-11-31/h3-19,25,29,37-40,49H,20-24,26-28H2,1-2H3,(H,44,51)(H2,45,46,52).

What are the key properties of 1-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]-3-(3-oxo-1-phenylbutan-2-yl)urea?

1-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]-3-(3-oxo-1-phenylbutan-2-yl)urea has a molecular weight of 731.89 g/mol, XLogP of 5.72, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]-3-(3-oxo-1-phenylbutan-2-yl)urea is sourced from PubChem (CID 4181045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).