1-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea

C45H49N3O7 — CID 3519455

About 1-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea

1-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea (PubChem CID 3519455) has the molecular formula C45H49N3O7 and a molecular weight of 743.90 g/mol. Its IUPAC name is 1-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea.

Molecular Properties

• Compound Name: 1-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea
• PubChem CID: 3519455
• Molecular Formula: C45H49N3O7
• Molecular Weight: 743.90 g/mol
• Exact Mass: 743.36
• IUPAC Name: 1-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea
• SMILES: CC(=O)C(Cc1ccccc1)NC(=O)NCc1ccc(C2OC(CN(C)CC(O)c3cccc(O)c3)C(c3ccccc3)C(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C45H49N3O7/c1-30(50)39(24-31-10-5-3-6-11-31)47-45(53)46-26-32-16-22-36(23-17-32)44-54-41(28-48(2)27-40(52)37-14-9-15-38(51)25-37)42(34-12-7-4-8-13-34)43(55-44)35-20-18-33(29-49)19-21-35/h3-23,25,39-44,49,51-52H,24,26-29H2,1-2H3,(H2,46,47,53)
• InChIKey: UBXYWQYBLRTKQN-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 140.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.90
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea?

The IUPAC name of 1-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea (CID 3519455) is 1-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea.

What is the SMILES notation for 1-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea?

The canonical SMILES for 1-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea is CC(=O)C(Cc1ccccc1)NC(=O)NCc1ccc(C2OC(CN(C)CC(O)c3cccc(O)c3)C(c3ccccc3)C(c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 1-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea?

The InChIKey is UBXYWQYBLRTKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49N3O7/c1-30(50)39(24-31-10-5-3-6-11-31)47-45(53)46-26-32-16-22-36(23-17-32)44-54-41(28-48(2)27-40(52)37-14-9-15-38(51)25-37)42(34-12-7-4-8-13-34)43(55-44)35-20-18-33(29-49)19-21-35/h3-23,25,39-44,49,51-52H,24,26-29H2,1-2H3,(H2,46,47,53).

What are the key properties of 1-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea?

1-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea has a molecular weight of 743.90 g/mol, XLogP of 6.49, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea is sourced from PubChem (CID 3519455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).