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

C27H34N6O4 — CID 68860652

IUPACtert-butyl N-[(3R)-1-(1-benzyl-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate
SMILESCC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
InChIInChI=1S/C27H34N6O4/c1-6-7-16-32-21-22(30(5)26(36)33(23(21)34)17-19-12-9-8-10-13-19)29-24(32)31-15-11-14-20(18-31)28-25(35)37-27(2,3)4/h8-10,12-13,20H,11,14-18H2,1-5H3,(H,28,35)/t20-/m1/s1
InChIKeyNMIQNMVGYRJCAJ-HXUWFJFHSA-N
MW506.61 g/mol
LogP2.46
Rot. Bonds5

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

tert-butyl N-[(3R)-1-(1-benzyl-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate (PubChem CID 68860652) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(1-benzyl-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(1-benzyl-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate
PubChem CID68860652
Molecular FormulaC27H34N6O4
Molecular Weight506.61 g/mol
Exact Mass506.26
IUPAC Nametert-butyl N-[(3R)-1-(1-benzyl-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate
SMILESCC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
InChIInChI=1S/C27H34N6O4/c1-6-7-16-32-21-22(30(5)26(36)33(23(21)34)17-19-12-9-8-10-13-19)29-24(32)31-15-11-14-20(18-31)28-25(35)37-27(2,3)4/h8-10,12-13,20H,11,14-18H2,1-5H3,(H,28,35)/t20-/m1/s1
InChIKeyNMIQNMVGYRJCAJ-HXUWFJFHSA-N
XLogP2.46
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R)-1-(1-benzyl-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate with MolForge

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Related Compounds

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-[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-[1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(2-phenylquinazolin-4-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate
CID 66754373
tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate
CID 66753264
tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(3-phenylisoquinolin-1-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate
CID 66753745
tert-butyl N-[1-[1-(benzo[c][1,8]naphthyridin-6-ylmethyl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 68603105
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-[(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
tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 21088912

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(1-benzyl-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(1-benzyl-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate (CID 68860652) is tert-butyl N-[(3R)-1-(1-benzyl-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(1-benzyl-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(1-benzyl-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate is CC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C.
What is the InChIKey of tert-butyl N-[(3R)-1-(1-benzyl-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate?
The InChIKey is NMIQNMVGYRJCAJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H34N6O4/c1-6-7-16-32-21-22(30(5)26(36)33(23(21)34)17-19-12-9-8-10-13-19)29-24(32)31-15-11-14-20(18-31)28-25(35)37-27(2,3)4/h8-10,12-13,20H,11,14-18H2,1-5H3,(H,28,35)/t20-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(1-benzyl-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(1-benzyl-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate has a molecular weight of 506.61 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(1-benzyl-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 68860652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).