N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide

C46H44N6O5 — CID 4688936

About N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide

N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide (PubChem CID 4688936) has the molecular formula C46H44N6O5 and a molecular weight of 760.89 g/mol. Its IUPAC name is N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
• PubChem CID: 4688936
• Molecular Formula: C46H44N6O5
• Molecular Weight: 760.89 g/mol
• Exact Mass: 760.34
• IUPAC Name: N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
• SMILES: O=C(NCc1cccc(-c2ccc(C3OC(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)CC(c4ccc(CO)cc4)O3)cc2)c1)c1cnc2ccccc2n1
• InChI: InChI=1S/C46H44N6O5/c53-29-30-12-14-33(15-13-30)43-25-37(28-51-22-20-36(21-23-51)52-42-11-4-3-10-40(42)50-46(52)55)56-45(57-43)34-18-16-32(17-19-34)35-7-5-6-31(24-35)26-48-44(54)41-27-47-38-8-1-2-9-39(38)49-41/h1-19,24,27,36-37,43,45,53H,20-23,25-26,28-29H2,(H,48,54)(H,50,55)
• InChIKey: JGGDGARIXXYCBH-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 134.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.89
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide?

The IUPAC name of N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide (CID 4688936) is N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide.

What is the SMILES notation for N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide?

The canonical SMILES for N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide is O=C(NCc1cccc(-c2ccc(C3OC(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)CC(c4ccc(CO)cc4)O3)cc2)c1)c1cnc2ccccc2n1.

What is the InChIKey of N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide?

The InChIKey is JGGDGARIXXYCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N6O5/c53-29-30-12-14-33(15-13-30)43-25-37(28-51-22-20-36(21-23-51)52-42-11-4-3-10-40(42)50-46(52)55)56-45(57-43)34-18-16-32(17-19-34)35-7-5-6-31(24-35)26-48-44(54)41-27-47-38-8-1-2-9-39(38)49-41/h1-19,24,27,36-37,43,45,53H,20-23,25-26,28-29H2,(H,48,54)(H,50,55).

What are the key properties of N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide?

N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide has a molecular weight of 760.89 g/mol, XLogP of 7.24, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 4688936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).