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

C41H38N4O4 — CID 6708082

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

N-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (PubChem CID 6708082) has the molecular formula C41H38N4O4 and a molecular weight of 650.78 g/mol. Its IUPAC name is N-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
• PubChem CID: 6708082
• Molecular Formula: C41H38N4O4
• Molecular Weight: 650.78 g/mol
• Exact Mass: 650.29
• IUPAC Name: N-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
• SMILES: O=C(Nc1ccc([C@H]2O[C@@H](CN(Cc3ccccc3)Cc3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1cnc2ccccc2n1
• InChI: InChI=1S/C41H38N4O4/c46-28-31-15-17-32(18-16-31)39-23-35(27-45(25-29-9-3-1-4-10-29)26-30-11-5-2-6-12-30)48-41(49-39)33-19-21-34(22-20-33)43-40(47)38-24-42-36-13-7-8-14-37(36)44-38/h1-22,24,35,39,41,46H,23,25-28H2,(H,43,47)/t35-,39+,41+/m1/s1
• InChIKey: ZHOIHPFJXAUYJF-WXSHXSFMSA-N
• XLogP: 7.62
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.78
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (CID 6708082) is N-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

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

The canonical SMILES for N-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is O=C(Nc1ccc([C@H]2O[C@@H](CN(Cc3ccccc3)Cc3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1cnc2ccccc2n1.

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

The InChIKey is ZHOIHPFJXAUYJF-WXSHXSFMSA-N. The full InChI is InChI=1S/C41H38N4O4/c46-28-31-15-17-32(18-16-31)39-23-35(27-45(25-29-9-3-1-4-10-29)26-30-11-5-2-6-12-30)48-41(49-39)33-19-21-34(22-20-33)43-40(47)38-24-42-36-13-7-8-14-37(36)44-38/h1-22,24,35,39,41,46H,23,25-28H2,(H,43,47)/t35-,39+,41+/m1/s1.

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

N-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide has a molecular weight of 650.78 g/mol, XLogP of 7.62, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 6708082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).