N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide

C41H40N4O4 — CID 6704850

IUPACN-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
SMILESC[C@H]1[C@@H](CN(C)[C@H](C)c2ccc3ccccc3c2)O[C@@H](c2ccc(NC(=O)c3cnc4ccccc4n3)cc2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C41H40N4O4/c1-26-38(24-45(3)27(2)32-17-16-29-8-4-5-9-33(29)22-32)48-41(49-39(26)30-14-12-28(25-46)13-15-30)31-18-20-34(21-19-31)43-40(47)37-23-42-35-10-6-7-11-36(35)44-37/h4-23,26-27,38-39,41,46H,24-25H2,1-3H3,(H,43,47)/t26-,27+,38+,39+,41+/m0/s1
InChIKeyMZBWOKOBXJUIFL-IKJZYCBESA-N
MW652.80 g/mol
LogP8.01
Rot. Bonds9

About N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide

N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (PubChem CID 6704850) has the molecular formula C41H40N4O4 and a molecular weight of 652.80 g/mol. Its IUPAC name is N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
PubChem CID6704850
Molecular FormulaC41H40N4O4
Molecular Weight652.80 g/mol
Exact Mass652.30
IUPAC NameN-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
SMILESC[C@H]1[C@@H](CN(C)[C@H](C)c2ccc3ccccc3c2)O[C@@H](c2ccc(NC(=O)c3cnc4ccccc4n3)cc2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C41H40N4O4/c1-26-38(24-45(3)27(2)32-17-16-29-8-4-5-9-33(29)22-32)48-41(49-39(26)30-14-12-28(25-46)13-15-30)31-18-20-34(21-19-31)43-40(47)37-23-42-35-10-6-7-11-36(35)44-37/h4-23,26-27,38-39,41,46H,24-25H2,1-3H3,(H,43,47)/t26-,27+,38+,39+,41+/m0/s1
InChIKeyMZBWOKOBXJUIFL-IKJZYCBESA-N
XLogP8.01
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide with MolForge

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Related Compounds

N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6691665
N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
CID 6704849
N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide
CID 4166984
N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide
CID 3590217
N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 4076977
N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6689619
N-[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 6704894
N-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6689642
N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 6685899
1-benzyl-3-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6691678
N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide
CID 6704448
N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide
CID 4089800

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?
The IUPAC name of N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (CID 6704850) is N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is C[C@H]1[C@@H](CN(C)[C@H](C)c2ccc3ccccc3c2)O[C@@H](c2ccc(NC(=O)c3cnc4ccccc4n3)cc2)O[C@H]1c1ccc(CO)cc1.
What is the InChIKey of N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?
The InChIKey is MZBWOKOBXJUIFL-IKJZYCBESA-N. The full InChI is InChI=1S/C41H40N4O4/c1-26-38(24-45(3)27(2)32-17-16-29-8-4-5-9-33(29)22-32)48-41(49-39(26)30-14-12-28(25-46)13-15-30)31-18-20-34(21-19-31)43-40(47)37-23-42-35-10-6-7-11-36(35)44-37/h4-23,26-27,38-39,41,46H,24-25H2,1-3H3,(H,43,47)/t26-,27+,38+,39+,41+/m0/s1.
What are the key properties of N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?
N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide has a molecular weight of 652.80 g/mol, XLogP of 8.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 6704850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).