N-[1-[(1R,3R,4R,5S,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide

C20H23N3O5 — CID 53342627

IUPACN-[1-[(1R,3R,4R,5S,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
SMILESCc1cn([C@@H]2O[C@@]3(CO)C[C@H](C)[C@@H]2[C@@H]3O)c(=O)nc1NC(=O)c1ccccc1
InChIInChI=1S/C20H23N3O5/c1-11-8-20(10-24)15(25)14(11)18(28-20)23-9-12(2)16(22-19(23)27)21-17(26)13-6-4-3-5-7-13/h3-7,9,11,14-15,18,24-25H,8,10H2,1-2H3,(H,21,22,26,27)/t11-,14+,15-,18+,20+/m0/s1
InChIKeyVKZJIMXQLVXUMI-HXFADHFTSA-N
MW385.42 g/mol
LogP1.08
Rot. Bonds4

About N-[1-[(1R,3R,4R,5S,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide

N-[1-[(1R,3R,4R,5S,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide (PubChem CID 53342627) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is N-[1-[(1R,3R,4R,5S,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(1R,3R,4R,5S,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
PubChem CID53342627
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC NameN-[1-[(1R,3R,4R,5S,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
SMILESCc1cn([C@@H]2O[C@@]3(CO)C[C@H](C)[C@@H]2[C@@H]3O)c(=O)nc1NC(=O)c1ccccc1
InChIInChI=1S/C20H23N3O5/c1-11-8-20(10-24)15(25)14(11)18(28-20)23-9-12(2)16(22-19(23)27)21-17(26)13-6-4-3-5-7-13/h3-7,9,11,14-15,18,24-25H,8,10H2,1-2H3,(H,21,22,26,27)/t11-,14+,15-,18+,20+/m0/s1
InChIKeyVKZJIMXQLVXUMI-HXFADHFTSA-N
XLogP1.08
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[1-[(1R,3R,4R,5S,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1R,3R,4R,5S,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(1R,3R,4R,5S,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide (CID 53342627) is N-[1-[(1R,3R,4R,5S,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(1R,3R,4R,5S,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(1R,3R,4R,5S,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide is Cc1cn([C@@H]2O[C@@]3(CO)C[C@H](C)[C@@H]2[C@@H]3O)c(=O)nc1NC(=O)c1ccccc1.
What is the InChIKey of N-[1-[(1R,3R,4R,5S,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is VKZJIMXQLVXUMI-HXFADHFTSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-11-8-20(10-24)15(25)14(11)18(28-20)23-9-12(2)16(22-19(23)27)21-17(26)13-6-4-3-5-7-13/h3-7,9,11,14-15,18,24-25H,8,10H2,1-2H3,(H,21,22,26,27)/t11-,14+,15-,18+,20+/m0/s1.
What are the key properties of N-[1-[(1R,3R,4R,5S,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(1R,3R,4R,5S,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 385.42 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1R,3R,4R,5S,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 53342627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).