tert-butyl 1-[[5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-1,6-diazaspiro[3.3]heptane-6-carboxylate;propane-2,2-diol

C30H41N7O6 — CID 145365006

IUPACtert-butyl 1-[[5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-1,6-diazaspiro[3.3]heptane-6-carboxylate;propane-2,2-diol
SMILESCC(C)(C)OC(=O)N1CC2(CCN2CC2CCC(n3cnc4c(NC(=O)c5ccccc5)ncnc43)O2)C1.CC(C)(O)O
InChIInChI=1S/C27H33N7O4.C3H8O2/c1-26(2,3)38-25(36)32-14-27(15-32)11-12-33(27)13-19-9-10-20(37-19)34-17-30-21-22(28-16-29-23(21)34)31-24(35)18-7-5-4-6-8-18;1-3(2,4)5/h4-8,16-17,19-20H,9-15H2,1-3H3,(H,28,29,31,35);4-5H,1-2H3
InChIKeyAFPPNENVBZIATF-UHFFFAOYSA-N
MW595.70 g/mol
LogP3.16
Rot. Bonds5

About tert-butyl 1-[[5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-1,6-diazaspiro[3.3]heptane-6-carboxylate;propane-2,2-diol

tert-butyl 1-[[5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-1,6-diazaspiro[3.3]heptane-6-carboxylate;propane-2,2-diol (PubChem CID 145365006) has the molecular formula C30H41N7O6 and a molecular weight of 595.70 g/mol. Its IUPAC name is tert-butyl 1-[[5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-1,6-diazaspiro[3.3]heptane-6-carboxylate;propane-2,2-diol.

Molecular Properties

Compound Nametert-butyl 1-[[5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-1,6-diazaspiro[3.3]heptane-6-carboxylate;propane-2,2-diol
PubChem CID145365006
Molecular FormulaC30H41N7O6
Molecular Weight595.70 g/mol
Exact Mass595.31
IUPAC Nametert-butyl 1-[[5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-1,6-diazaspiro[3.3]heptane-6-carboxylate;propane-2,2-diol
SMILESCC(C)(C)OC(=O)N1CC2(CCN2CC2CCC(n3cnc4c(NC(=O)c5ccccc5)ncnc43)O2)C1.CC(C)(O)O
InChIInChI=1S/C27H33N7O4.C3H8O2/c1-26(2,3)38-25(36)32-14-27(15-32)11-12-33(27)13-19-9-10-20(37-19)34-17-30-21-22(28-16-29-23(21)34)31-24(35)18-7-5-4-6-8-18;1-3(2,4)5/h4-8,16-17,19-20H,9-15H2,1-3H3,(H,28,29,31,35);4-5H,1-2H3
InChIKeyAFPPNENVBZIATF-UHFFFAOYSA-N
XLogP3.16
TPSA155.17 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.70
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl 1-[[5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-1,6-diazaspiro[3.3]heptane-6-carboxylate;propane-2,2-diol with MolForge

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Related Compounds

N-[9-[5-(2,5-diazaspiro[3.5]nonan-5-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide;propane-2,2-diol
CID 145365193
N-[9-[5-(1,6-diazaspiro[3.3]heptan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 145365076
N-[9-[5-(2,6-diazaspiro[3.4]octan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 156542768
tert-butyl 7-[[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-1-carboxylate
CID 130419101
2-[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]acetate
CID 102368719
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
N-[9-[4-amino-6-(hydroxymethyl)morpholin-2-yl]purin-6-yl]benzamide
CID 146160672
N-[9-[(2R,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide
CID 130245060
N-[9-[6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide
CID 71572366
N-[9-[(2R,3R,4S,5R)-3-deuterio-5-[deuterio(hydroxy)(113C)methyl]-4-hydroxy(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl]benzamide
CID 119080291

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-1,6-diazaspiro[3.3]heptane-6-carboxylate;propane-2,2-diol?
The IUPAC name of tert-butyl 1-[[5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-1,6-diazaspiro[3.3]heptane-6-carboxylate;propane-2,2-diol (CID 145365006) is tert-butyl 1-[[5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-1,6-diazaspiro[3.3]heptane-6-carboxylate;propane-2,2-diol.
What is the SMILES notation for tert-butyl 1-[[5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-1,6-diazaspiro[3.3]heptane-6-carboxylate;propane-2,2-diol?
The canonical SMILES for tert-butyl 1-[[5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-1,6-diazaspiro[3.3]heptane-6-carboxylate;propane-2,2-diol is CC(C)(C)OC(=O)N1CC2(CCN2CC2CCC(n3cnc4c(NC(=O)c5ccccc5)ncnc43)O2)C1.CC(C)(O)O.
What is the InChIKey of tert-butyl 1-[[5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-1,6-diazaspiro[3.3]heptane-6-carboxylate;propane-2,2-diol?
The InChIKey is AFPPNENVBZIATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O4.C3H8O2/c1-26(2,3)38-25(36)32-14-27(15-32)11-12-33(27)13-19-9-10-20(37-19)34-17-30-21-22(28-16-29-23(21)34)31-24(35)18-7-5-4-6-8-18;1-3(2,4)5/h4-8,16-17,19-20H,9-15H2,1-3H3,(H,28,29,31,35);4-5H,1-2H3.
What are the key properties of tert-butyl 1-[[5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-1,6-diazaspiro[3.3]heptane-6-carboxylate;propane-2,2-diol?
tert-butyl 1-[[5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-1,6-diazaspiro[3.3]heptane-6-carboxylate;propane-2,2-diol has a molecular weight of 595.70 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-1,6-diazaspiro[3.3]heptane-6-carboxylate;propane-2,2-diol is sourced from PubChem (CID 145365006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).