[(3aR,6S,7S,7aR)-6-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate

C21H23N3O7 — CID 52916449

IUPAC[(3aR,6S,7S,7aR)-6-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2CO[C@@H]1n1ccc(NC(=O)c2ccccc2)nc1=O
InChIInChI=1S/C21H23N3O7/c1-12(25)29-17-16-14(30-21(2,3)31-16)11-28-19(17)24-10-9-15(23-20(24)27)22-18(26)13-7-5-4-6-8-13/h4-10,14,16-17,19H,11H2,1-3H3,(H,22,23,26,27)/t14-,16-,17+,19+/m1/s1
InChIKeyBGYNJQNXQJLUQJ-NWGLXNPWSA-N
MW429.43 g/mol
LogP1.48
Rot. Bonds4

About [(3aR,6S,7S,7aR)-6-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate

[(3aR,6S,7S,7aR)-6-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate (PubChem CID 52916449) has the molecular formula C21H23N3O7 and a molecular weight of 429.43 g/mol. Its IUPAC name is [(3aR,6S,7S,7aR)-6-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate.

Molecular Properties

Compound Name[(3aR,6S,7S,7aR)-6-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
PubChem CID52916449
Molecular FormulaC21H23N3O7
Molecular Weight429.43 g/mol
Exact Mass429.15
IUPAC Name[(3aR,6S,7S,7aR)-6-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2CO[C@@H]1n1ccc(NC(=O)c2ccccc2)nc1=O
InChIInChI=1S/C21H23N3O7/c1-12(25)29-17-16-14(30-21(2,3)31-16)11-28-19(17)24-10-9-15(23-20(24)27)22-18(26)13-7-5-4-6-8-13/h4-10,14,16-17,19H,11H2,1-3H3,(H,22,23,26,27)/t14-,16-,17+,19+/m1/s1
InChIKeyBGYNJQNXQJLUQJ-NWGLXNPWSA-N
XLogP1.48
TPSA117.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(3aR,6S,7S,7aR)-6-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate with MolForge

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Related Compounds

[(2S,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] acetate
CID 52916570
N-[1-[(1S,3R,7R,8R,10R)-5,5-dimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]-2-oxopyrimidin-4-yl]benzamide
CID 58940360
[(3aS,4R,6R,6aR)-4-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 97487692
N-[1-[(2S,3R,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 10853795
[2-(4-benzamido-2-oxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 170167606
[(2S,3S,4R,5R)-4-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 20610781
[(6aR,8R,9S,9aR)-8-(4-benzamido-2-oxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] benzoate
CID 58364675
[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-methyl-5-propan-2-yloxolan-3-yl] benzoate
CID 66804337
[(2R,3R,4S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-3-yl] benzoate
CID 163296258
N-[1-[(2S,3R,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 98067194
N-[1-[(4aR,6R,7aS)-7-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-2-oxopyrimidin-4-yl]benzamide
CID 71029908
[2-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-5-methyloxan-4-yl] benzoate;[2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[2-oxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrimidin-4-yl]benzamide
CID 161365836

Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,7S,7aR)-6-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The IUPAC name of [(3aR,6S,7S,7aR)-6-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate (CID 52916449) is [(3aR,6S,7S,7aR)-6-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate.
What is the SMILES notation for [(3aR,6S,7S,7aR)-6-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The canonical SMILES for [(3aR,6S,7S,7aR)-6-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate is CC(=O)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2CO[C@@H]1n1ccc(NC(=O)c2ccccc2)nc1=O.
What is the InChIKey of [(3aR,6S,7S,7aR)-6-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The InChIKey is BGYNJQNXQJLUQJ-NWGLXNPWSA-N. The full InChI is InChI=1S/C21H23N3O7/c1-12(25)29-17-16-14(30-21(2,3)31-16)11-28-19(17)24-10-9-15(23-20(24)27)22-18(26)13-7-5-4-6-8-13/h4-10,14,16-17,19H,11H2,1-3H3,(H,22,23,26,27)/t14-,16-,17+,19+/m1/s1.
What are the key properties of [(3aR,6S,7S,7aR)-6-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
[(3aR,6S,7S,7aR)-6-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate has a molecular weight of 429.43 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,7S,7aR)-6-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate is sourced from PubChem (CID 52916449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).