5-methyl-1-[(1R,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione

C25H27N3O5 — CID 135235523

IUPAC5-methyl-1-[(1R,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@@]3(COCc4ccccc4)CN[C@@H]2[C@@H]3OCc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H27N3O5/c1-17-12-28(24(30)27-22(17)29)23-20-21(32-14-19-10-6-3-7-11-19)25(33-23,15-26-20)16-31-13-18-8-4-2-5-9-18/h2-12,20-21,23,26H,13-16H2,1H3,(H,27,29,30)/t20-,21+,23-,25-/m1/s1
InChIKeyQIVZPQLMWJRRGO-SWXWDQRWSA-N
MW449.51 g/mol
LogP1.89
Rot. Bonds8

About 5-methyl-1-[(1R,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione

5-methyl-1-[(1R,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione (PubChem CID 135235523) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 5-methyl-1-[(1R,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-1-[(1R,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
PubChem CID135235523
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name5-methyl-1-[(1R,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@@]3(COCc4ccccc4)CN[C@@H]2[C@@H]3OCc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H27N3O5/c1-17-12-28(24(30)27-22(17)29)23-20-21(32-14-19-10-6-3-7-11-19)25(33-23,15-26-20)16-31-13-18-8-4-2-5-9-18/h2-12,20-21,23,26H,13-16H2,1H3,(H,27,29,30)/t20-,21+,23-,25-/m1/s1
InChIKeyQIVZPQLMWJRRGO-SWXWDQRWSA-N
XLogP1.89
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-methyl-1-[(1R,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

5-methyl-1-[(1S,3S,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 15374268
5-methyl-1-[(1R,3R,5R,7S)-7-phenylmethoxy-5-(phenylmethoxyamino)-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 101491642
5-methyl-1-[7-phenylmethoxy-1-(phenylmethoxymethyl)spiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]pyrimidine-2,4-dione
CID 144905845
(2R,3S,4R,5R)-4-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylic acid
CID 56930953
1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 129256635
2-[(2R,3R,4S,5R)-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyisoindole-1,3-dione
CID 56930951
(2R,5R)-4-hydroxy-N-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxamide
CID 163858367
methyl (2R,3S,4R,5R)-4-acetamido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylate
CID 71530006
[(2R,3S,5R,6R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,6-bis(phenylmethoxy)-1,9-dioxaspiro[4.5]decan-3-yl] acetate
CID 176641454
1-[(1S,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 57310848
[(2S,3R,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 175155742
benzyl (1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate
CID 101015127

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(1R,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-methyl-1-[(1R,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione (CID 135235523) is 5-methyl-1-[(1R,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-1-[(1R,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-1-[(1R,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@@]3(COCc4ccccc4)CN[C@@H]2[C@@H]3OCc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-methyl-1-[(1R,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione?
The InChIKey is QIVZPQLMWJRRGO-SWXWDQRWSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-17-12-28(24(30)27-22(17)29)23-20-21(32-14-19-10-6-3-7-11-19)25(33-23,15-26-20)16-31-13-18-8-4-2-5-9-18/h2-12,20-21,23,26H,13-16H2,1H3,(H,27,29,30)/t20-,21+,23-,25-/m1/s1.
What are the key properties of 5-methyl-1-[(1R,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione?
5-methyl-1-[(1R,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione has a molecular weight of 449.51 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(1R,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 135235523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).