N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide

C38H44N4O4 — CID 5141923

About N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide

N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (PubChem CID 5141923) has the molecular formula C38H44N4O4 and a molecular weight of 620.79 g/mol. Its IUPAC name is N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
• PubChem CID: 5141923
• Molecular Formula: C38H44N4O4
• Molecular Weight: 620.79 g/mol
• Exact Mass: 620.34
• IUPAC Name: N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
• SMILES: CC1C(CN2CC3(C)CC2CC(C)(C)C3)OC(c2cccc(NC(=O)c3cnc4ccccc4n3)c2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C38H44N4O4/c1-24-33(20-42-23-38(4)18-29(42)17-37(2,3)22-38)45-36(46-34(24)26-14-12-25(21-43)13-15-26)27-8-7-9-28(16-27)40-35(44)32-19-39-30-10-5-6-11-31(30)41-32/h5-16,19,24,29,33-34,36,43H,17-18,20-23H2,1-4H3,(H,40,44)
• InChIKey: MVMWDKITQPADEQ-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.79
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?

The IUPAC name of N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (CID 5141923) is N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

What is the SMILES notation for N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?

The canonical SMILES for N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is CC1C(CN2CC3(C)CC2CC(C)(C)C3)OC(c2cccc(NC(=O)c3cnc4ccccc4n3)c2)OC1c1ccc(CO)cc1.

What is the InChIKey of N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?

The InChIKey is MVMWDKITQPADEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O4/c1-24-33(20-42-23-38(4)18-29(42)17-37(2,3)22-38)45-36(46-34(24)26-14-12-25(21-43)13-15-26)27-8-7-9-28(16-27)40-35(44)32-19-39-30-10-5-6-11-31(30)41-32/h5-16,19,24,29,33-34,36,43H,17-18,20-23H2,1-4H3,(H,40,44).

What are the key properties of N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?

N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide has a molecular weight of 620.79 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 5141923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).