1-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea

C37H41N3O6 — CID 4999582

About 1-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea

1-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea (PubChem CID 4999582) has the molecular formula C37H41N3O6 and a molecular weight of 623.75 g/mol. Its IUPAC name is 1-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
• PubChem CID: 4999582
• Molecular Formula: C37H41N3O6
• Molecular Weight: 623.75 g/mol
• Exact Mass: 623.30
• IUPAC Name: 1-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
• SMILES: COCC1CCCN1CC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)c2)O1
• InChI: InChI=1S/C37H41N3O6/c1-43-25-31-9-6-20-40(31)23-34-22-35(27-14-12-26(24-41)13-15-27)46-36(45-34)28-7-5-8-30(21-28)39-37(42)38-29-16-18-33(19-17-29)44-32-10-3-2-4-11-32/h2-5,7-8,10-19,21,31,34-36,41H,6,9,20,22-25H2,1H3,(H2,38,39,42)
• InChIKey: IJNSRHLEDZUMAG-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 101.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.75
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea?

The IUPAC name of 1-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea (CID 4999582) is 1-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea.

What is the SMILES notation for 1-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea?

The canonical SMILES for 1-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea is COCC1CCCN1CC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)c2)O1.

What is the InChIKey of 1-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea?

The InChIKey is IJNSRHLEDZUMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O6/c1-43-25-31-9-6-20-40(31)23-34-22-35(27-14-12-26(24-41)13-15-27)46-36(45-34)28-7-5-8-30(21-28)39-37(42)38-29-16-18-33(19-17-29)44-32-10-3-2-4-11-32/h2-5,7-8,10-19,21,31,34-36,41H,6,9,20,22-25H2,1H3,(H2,38,39,42).

What are the key properties of 1-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea?

1-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 623.75 g/mol, XLogP of 7.27, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 4999582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).