1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(naphthalen-2-ylmethoxy)-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione

C37H39N3O6Si — CID 68907126

IUPAC1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(naphthalen-2-ylmethoxy)-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione
SMILESCC(C)(C)[Si](OCC12CNOC(C(n3ccc(=O)[nH]c3=O)O1)C2OCc1ccc2ccccc2c1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H39N3O6Si/c1-36(2,3)47(29-14-6-4-7-15-29,30-16-8-5-9-17-30)44-25-37-24-38-46-32(34(45-37)40-21-20-31(41)39-35(40)42)33(37)43-23-26-18-19-27-12-10-11-13-28(27)22-26/h4-22,32-34,38H,23-25H2,1-3H3,(H,39,41,42)
InChIKeyWVSIDAWZCVHPAC-UHFFFAOYSA-N
MW649.82 g/mol
LogP4.02
Rot. Bonds9

About 1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(naphthalen-2-ylmethoxy)-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione

1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(naphthalen-2-ylmethoxy)-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione (PubChem CID 68907126) has the molecular formula C37H39N3O6Si and a molecular weight of 649.82 g/mol. Its IUPAC name is 1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(naphthalen-2-ylmethoxy)-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(naphthalen-2-ylmethoxy)-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione
PubChem CID68907126
Molecular FormulaC37H39N3O6Si
Molecular Weight649.82 g/mol
Exact Mass649.26
IUPAC Name1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(naphthalen-2-ylmethoxy)-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione
SMILESCC(C)(C)[Si](OCC12CNOC(C(n3ccc(=O)[nH]c3=O)O1)C2OCc1ccc2ccccc2c1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H39N3O6Si/c1-36(2,3)47(29-14-6-4-7-15-29,30-16-8-5-9-17-30)44-25-37-24-38-46-32(34(45-37)40-21-20-31(41)39-35(40)42)33(37)43-23-26-18-19-27-12-10-11-13-28(27)22-26/h4-22,32-34,38H,23-25H2,1-3H3,(H,39,41,42)
InChIKeyWVSIDAWZCVHPAC-UHFFFAOYSA-N
XLogP4.02
TPSA103.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.82
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(naphthalen-2-ylmethoxy)-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione
CID 68905731
1-[(1R,5S,7R,8S)-2-methyl-8-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione
CID 45104832
[(3aR,5R,6S,6aR)-2,2,5-trimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 140673781
1-[(1R,3R,4R,6S,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-6-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 45140036
[(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)oxymethyl]-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl] methanesulfonate
CID 45104737
1-[(1S,3R)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 177248449
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,3S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 89154910
[(2S,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 101162585
1-[(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 68699521
1-[(1S,3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 157334187
1-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-difluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 169068564

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(naphthalen-2-ylmethoxy)-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(naphthalen-2-ylmethoxy)-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione (CID 68907126) is 1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(naphthalen-2-ylmethoxy)-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(naphthalen-2-ylmethoxy)-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(naphthalen-2-ylmethoxy)-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione is CC(C)(C)[Si](OCC12CNOC(C(n3ccc(=O)[nH]c3=O)O1)C2OCc1ccc2ccccc2c1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(naphthalen-2-ylmethoxy)-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione?
The InChIKey is WVSIDAWZCVHPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O6Si/c1-36(2,3)47(29-14-6-4-7-15-29,30-16-8-5-9-17-30)44-25-37-24-38-46-32(34(45-37)40-21-20-31(41)39-35(40)42)33(37)43-23-26-18-19-27-12-10-11-13-28(27)22-26/h4-22,32-34,38H,23-25H2,1-3H3,(H,39,41,42).
What are the key properties of 1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(naphthalen-2-ylmethoxy)-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione?
1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(naphthalen-2-ylmethoxy)-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione has a molecular weight of 649.82 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(naphthalen-2-ylmethoxy)-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 68907126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).