methyl 2-[[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate

C41H46ClN3O7 — CID 4144580

About methyl 2-[[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate

methyl 2-[[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (PubChem CID 4144580) has the molecular formula C41H46ClN3O7 and a molecular weight of 728.29 g/mol. Its IUPAC name is methyl 2-[[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
• PubChem CID: 4144580
• Molecular Formula: C41H46ClN3O7
• Molecular Weight: 728.29 g/mol
• Exact Mass: 727.30
• IUPAC Name: methyl 2-[[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
• SMILES: COC(=O)C(Cc1ccccc1)NC(=O)Nc1cccc(C2OC(CN3CCC(O)(c4ccc(Cl)cc4)CC3)C(C)C(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C41H46ClN3O7/c1-27-36(25-45-21-19-41(49,20-22-45)32-15-17-33(42)18-16-32)51-39(52-37(27)30-13-11-29(26-46)12-14-30)31-9-6-10-34(24-31)43-40(48)44-35(38(47)50-2)23-28-7-4-3-5-8-28/h3-18,24,27,35-37,39,46,49H,19-23,25-26H2,1-2H3,(H2,43,44,48)
• InChIKey: FWYBLRNBTZHJTJ-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 129.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.29
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?

The IUPAC name of methyl 2-[[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (CID 4144580) is methyl 2-[[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate.

What is the SMILES notation for methyl 2-[[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?

The canonical SMILES for methyl 2-[[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)Nc1cccc(C2OC(CN3CCC(O)(c4ccc(Cl)cc4)CC3)C(C)C(c3ccc(CO)cc3)O2)c1.

What is the InChIKey of methyl 2-[[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?

The InChIKey is FWYBLRNBTZHJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46ClN3O7/c1-27-36(25-45-21-19-41(49,20-22-45)32-15-17-33(42)18-16-32)51-39(52-37(27)30-13-11-29(26-46)12-14-30)31-9-6-10-34(24-31)43-40(48)44-35(38(47)50-2)23-28-7-4-3-5-8-28/h3-18,24,27,35-37,39,46,49H,19-23,25-26H2,1-2H3,(H2,43,44,48).

What are the key properties of methyl 2-[[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?

methyl 2-[[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate has a molecular weight of 728.29 g/mol, XLogP of 6.51, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 4144580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).