N-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide

C34H38N4O4 — CID 4189134

About N-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide

N-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (PubChem CID 4189134) has the molecular formula C34H38N4O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is N-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
• PubChem CID: 4189134
• Molecular Formula: C34H38N4O4
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.29
• IUPAC Name: N-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
• SMILES: O=C(Nc1cccc(C2OC(CN3CCCCCCC3)CC(c3ccc(CO)cc3)O2)c1)c1cnc2ccccc2n1
• InChI: InChI=1S/C34H38N4O4/c39-23-24-13-15-25(16-14-24)32-20-28(22-38-17-6-2-1-3-7-18-38)41-34(42-32)26-9-8-10-27(19-26)36-33(40)31-21-35-29-11-4-5-12-30(29)37-31/h4-5,8-16,19,21,28,32,34,39H,1-3,6-7,17-18,20,22-23H2,(H,36,40)
• InChIKey: KWTQEPIIYPHYIC-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?

The IUPAC name of N-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (CID 4189134) is N-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

What is the SMILES notation for N-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?

The canonical SMILES for N-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is O=C(Nc1cccc(C2OC(CN3CCCCCCC3)CC(c3ccc(CO)cc3)O2)c1)c1cnc2ccccc2n1.

What is the InChIKey of N-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?

The InChIKey is KWTQEPIIYPHYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O4/c39-23-24-13-15-25(16-14-24)32-20-28(22-38-17-6-2-1-3-7-18-38)41-34(42-32)26-9-8-10-27(19-26)36-33(40)31-21-35-29-11-4-5-12-30(29)37-31/h4-5,8-16,19,21,28,32,34,39H,1-3,6-7,17-18,20,22-23H2,(H,36,40).

What are the key properties of N-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?

N-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide has a molecular weight of 566.70 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 4189134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).