tert-butyl N-[(3R)-1-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperidin-3-yl]carbamate

C20H28N6O4 — CID 141338121

IUPACtert-butyl N-[(3R)-1-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperidin-3-yl]carbamate
SMILESCC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2[nH]c(=O)n(C)c(=O)c21
InChIInChI=1S/C20H28N6O4/c1-6-7-11-26-14-15(23-18(28)24(5)16(14)27)22-17(26)25-10-8-9-13(12-25)21-19(29)30-20(2,3)4/h13H,8-12H2,1-5H3,(H,21,29)(H,23,28)/t13-/m1/s1
InChIKeyLMUKHPUVXWLOFR-CYBMUJFWSA-N
MW416.48 g/mol
LogP0.94
Rot. Bonds3

About tert-butyl N-[(3R)-1-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperidin-3-yl]carbamate (PubChem CID 141338121) has the molecular formula C20H28N6O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperidin-3-yl]carbamate
PubChem CID141338121
Molecular FormulaC20H28N6O4
Molecular Weight416.48 g/mol
Exact Mass416.22
IUPAC Nametert-butyl N-[(3R)-1-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperidin-3-yl]carbamate
SMILESCC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2[nH]c(=O)n(C)c(=O)c21
InChIInChI=1S/C20H28N6O4/c1-6-7-11-26-14-15(23-18(28)24(5)16(14)27)22-17(26)25-10-8-9-13(12-25)21-19(29)30-20(2,3)4/h13H,8-12H2,1-5H3,(H,21,29)(H,23,28)/t13-/m1/s1
InChIKeyLMUKHPUVXWLOFR-CYBMUJFWSA-N
XLogP0.94
TPSA114.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate;ethane
CID 164595496
tert-butyl N-[1-(1-but-2-ynyl-5-methyl-4,7-dioxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperidin-3-yl]carbamate
CID 69199608
tert-butyl N-[(3R)-1-(1-benzyl-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate
CID 68860652
tert-butyl N-[(3R)-1-(7-but-2-ynyl-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl)piperidin-3-yl]carbamate
CID 66753947
[2-[[7-but-2-ynyl-3-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]phenyl]boronic acid
CID 164595614
2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoic acid
CID 164595559
tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 68859854
tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(2,3,8-trimethylquinoxalin-6-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate
CID 66754385
tert-butyl N-[1-[7-but-2-ynyl-1-[(2-cyano-4,5-difluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 166972721
tert-butyl N-[1-[7-but-2-ynyl-1-[(3-methoxynaphthalen-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66754305
tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66753577
3-but-2-ynyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid
CID 67268071

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperidin-3-yl]carbamate (CID 141338121) is tert-butyl N-[(3R)-1-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperidin-3-yl]carbamate is CC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2[nH]c(=O)n(C)c(=O)c21.
What is the InChIKey of tert-butyl N-[(3R)-1-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperidin-3-yl]carbamate?
The InChIKey is LMUKHPUVXWLOFR-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H28N6O4/c1-6-7-11-26-14-15(23-18(28)24(5)16(14)27)22-17(26)25-10-8-9-13(12-25)21-19(29)30-20(2,3)4/h13H,8-12H2,1-5H3,(H,21,29)(H,23,28)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperidin-3-yl]carbamate has a molecular weight of 416.48 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 141338121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).