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

C32H34N4O4 — CID 6698738

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

N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (PubChem CID 6698738) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
• PubChem CID: 6698738
• Molecular Formula: C32H34N4O4
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.26
• IUPAC Name: N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
• SMILES: O=C(Nc1cccc([C@H]2O[C@@H](CN3CCCCC3)C[C@@H](c3ccc(CO)cc3)O2)c1)c1cnc2ccccc2n1
• InChI: InChI=1S/C32H34N4O4/c37-21-22-11-13-23(14-12-22)30-18-26(20-36-15-4-1-5-16-36)39-32(40-30)24-7-6-8-25(17-24)34-31(38)29-19-33-27-9-2-3-10-28(27)35-29/h2-3,6-14,17,19,26,30,32,37H,1,4-5,15-16,18,20-21H2,(H,34,38)/t26-,30+,32+/m1/s1
• InChIKey: OFFMXBHDVBQHRW-XKLAPMPNSA-N
• XLogP: 5.41
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (CID 6698738) is N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

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

The canonical SMILES for N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is O=C(Nc1cccc([C@H]2O[C@@H](CN3CCCCC3)C[C@@H](c3ccc(CO)cc3)O2)c1)c1cnc2ccccc2n1.

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

The InChIKey is OFFMXBHDVBQHRW-XKLAPMPNSA-N. The full InChI is InChI=1S/C32H34N4O4/c37-21-22-11-13-23(14-12-22)30-18-26(20-36-15-4-1-5-16-36)39-32(40-30)24-7-6-8-25(17-24)34-31(38)29-19-33-27-9-2-3-10-28(27)35-29/h2-3,6-14,17,19,26,30,32,37H,1,4-5,15-16,18,20-21H2,(H,34,38)/t26-,30+,32+/m1/s1.

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

N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide has a molecular weight of 538.65 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 6698738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).