tert-butyl 1-[(1R,3R,5R,6R)-5-(6-chloropurin-9-yl)-6,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate

C27H37ClN6O5 — CID 130419090

IUPACtert-butyl 1-[(1R,3R,5R,6R)-5-(6-chloropurin-9-yl)-6,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN2C2[C@H]3O[C@@H](n4cnc5c(Cl)ncnc54)[C@]4(C)OC(C)(C)O[C@]234)CC1
InChIInChI=1S/C27H37ClN6O5/c1-23(2,3)37-22(35)32-12-9-26(10-13-32)8-7-11-34(26)17-18-27(17)25(6,38-24(4,5)39-27)21(36-18)33-15-31-16-19(28)29-14-30-20(16)33/h14-15,17-18,21H,7-13H2,1-6H3/t17?,18-,21-,25+,27-/m1/s1
InChIKeyVYORDCHWIKXOEC-LZNCDSKLSA-N
MW561.08 g/mol
LogP3.91
Rot. Bonds2

About tert-butyl 1-[(1R,3R,5R,6R)-5-(6-chloropurin-9-yl)-6,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 1-[(1R,3R,5R,6R)-5-(6-chloropurin-9-yl)-6,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 130419090) has the molecular formula C27H37ClN6O5 and a molecular weight of 561.08 g/mol. Its IUPAC name is tert-butyl 1-[(1R,3R,5R,6R)-5-(6-chloropurin-9-yl)-6,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(1R,3R,5R,6R)-5-(6-chloropurin-9-yl)-6,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID130419090
Molecular FormulaC27H37ClN6O5
Molecular Weight561.08 g/mol
Exact Mass560.25
IUPAC Nametert-butyl 1-[(1R,3R,5R,6R)-5-(6-chloropurin-9-yl)-6,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN2C2[C@H]3O[C@@H](n4cnc5c(Cl)ncnc54)[C@]4(C)OC(C)(C)O[C@]234)CC1
InChIInChI=1S/C27H37ClN6O5/c1-23(2,3)37-22(35)32-12-9-26(10-13-32)8-7-11-34(26)17-18-27(17)25(6,38-24(4,5)39-27)21(36-18)33-15-31-16-19(28)29-14-30-20(16)33/h14-15,17-18,21H,7-13H2,1-6H3/t17?,18-,21-,25+,27-/m1/s1
InChIKeyVYORDCHWIKXOEC-LZNCDSKLSA-N
XLogP3.91
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.08
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 1-[(1R,3R,5R,6R)-5-(6-chloropurin-9-yl)-6,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 1-[(1R,3R,5R,6R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 155122315
tert-butyl 1-[[5-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 156542723
tert-butyl 4-[(6-chloropurin-9-yl)methyl]piperidine-1-carboxylate
CID 22309587
tert-butyl 1-[[(3aS,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 130418736
tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 58270310
tert-butyl 1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(trifluoromethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 130418635
tert-butyl 9-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate
CID 156542770
tert-butyl (4E)-4-[[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methylidene]-8-azaspiro[4.5]decane-8-carboxylate
CID 130418662
methyl 2-(6-chloropurin-9-yl)pyrrolidine-1-carboxylate
CID 46899515
(1R,2R,4R,5R)-2-(6-chloropurin-9-yl)-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol
CID 22876977
methyl (2S)-2-(6-chloropurin-9-yl)pyrrolidine-1-carboxylate
CID 102262951
methyl (2R)-2-(6-chloropurin-9-yl)pyrrolidine-1-carboxylate
CID 102262952

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(1R,3R,5R,6R)-5-(6-chloropurin-9-yl)-6,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 1-[(1R,3R,5R,6R)-5-(6-chloropurin-9-yl)-6,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 130419090) is tert-butyl 1-[(1R,3R,5R,6R)-5-(6-chloropurin-9-yl)-6,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 1-[(1R,3R,5R,6R)-5-(6-chloropurin-9-yl)-6,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 1-[(1R,3R,5R,6R)-5-(6-chloropurin-9-yl)-6,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCCN2C2[C@H]3O[C@@H](n4cnc5c(Cl)ncnc54)[C@]4(C)OC(C)(C)O[C@]234)CC1.
What is the InChIKey of tert-butyl 1-[(1R,3R,5R,6R)-5-(6-chloropurin-9-yl)-6,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is VYORDCHWIKXOEC-LZNCDSKLSA-N. The full InChI is InChI=1S/C27H37ClN6O5/c1-23(2,3)37-22(35)32-12-9-26(10-13-32)8-7-11-34(26)17-18-27(17)25(6,38-24(4,5)39-27)21(36-18)33-15-31-16-19(28)29-14-30-20(16)33/h14-15,17-18,21H,7-13H2,1-6H3/t17?,18-,21-,25+,27-/m1/s1.
What are the key properties of tert-butyl 1-[(1R,3R,5R,6R)-5-(6-chloropurin-9-yl)-6,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 1-[(1R,3R,5R,6R)-5-(6-chloropurin-9-yl)-6,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 561.08 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(1R,3R,5R,6R)-5-(6-chloropurin-9-yl)-6,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 130419090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).