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

C28H34N6O5 — CID 66753947

IUPACtert-butyl N-[(3R)-1-(7-but-2-ynyl-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl)piperidin-3-yl]carbamate
SMILESCC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIInChI=1S/C28H34N6O5/c1-6-7-16-33-22-23(30-25(33)32-15-11-14-20(17-32)29-26(37)39-28(2,3)4)31(5)27(38)34(24(22)36)18-21(35)19-12-9-8-10-13-19/h8-10,12-13,20H,11,14-18H2,1-5H3,(H,29,37)/t20-/m1/s1
InChIKeyNDVNVORHXGSIPU-HXUWFJFHSA-N
MW534.62 g/mol
LogP2.30
Rot. Bonds6

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

tert-butyl N-[(3R)-1-(7-but-2-ynyl-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl)piperidin-3-yl]carbamate (PubChem CID 66753947) has the molecular formula C28H34N6O5 and a molecular weight of 534.62 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(7-but-2-ynyl-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(7-but-2-ynyl-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl)piperidin-3-yl]carbamate
PubChem CID66753947
Molecular FormulaC28H34N6O5
Molecular Weight534.62 g/mol
Exact Mass534.26
IUPAC Nametert-butyl N-[(3R)-1-(7-but-2-ynyl-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl)piperidin-3-yl]carbamate
SMILESCC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIInChI=1S/C28H34N6O5/c1-6-7-16-33-22-23(30-25(33)32-15-11-14-20(17-32)29-26(37)39-28(2,3)4)31(5)27(38)34(24(22)36)18-21(35)19-12-9-8-10-13-19/h8-10,12-13,20H,11,14-18H2,1-5H3,(H,29,37)/t20-/m1/s1
InChIKeyNDVNVORHXGSIPU-HXUWFJFHSA-N
XLogP2.30
TPSA120.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[1-[7-but-2-ynyl-1-[2-(1,3-dimethyl-2-oxobenzimidazol-4-yl)-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66753409
tert-butyl N-[1-[1-[2-(2-aminoanilino)-2-oxoethyl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66754310
tert-butyl N-[1-[7-but-2-ynyl-3-methyl-1-[2-[2-(methylsulfanylmethoxy)phenyl]-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66754094
tert-butyl N-[1-[7-but-2-ynyl-3-methyl-1-[2-[2-(2-methylpropanoylamino)phenyl]-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66753522
tert-butyl N-[(3S)-1-[7-but-2-ynyl-1-[2-[2-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66753657
[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
tert-butyl N-[1-[7-(furan-2-ylmethyl)-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl]piperidin-3-yl]carbamate
CID 66753535
tert-butyl N-[(3R)-1-(3-but-2-ynyl-6-methyl-4,7-dioxo-5-phenacylimidazo[4,5-d]pyridazin-2-yl)piperidin-3-yl]carbamate
CID 69201359
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-[(3S)-1-[7-but-2-ynyl-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66753654
tert-butyl 7-[2-[7-but-2-ynyl-3-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]acetyl]indole-1-carboxylate
CID 66753595

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(7-but-2-ynyl-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(7-but-2-ynyl-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl)piperidin-3-yl]carbamate (CID 66753947) is tert-butyl N-[(3R)-1-(7-but-2-ynyl-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(7-but-2-ynyl-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(7-but-2-ynyl-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl)piperidin-3-yl]carbamate is CC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C.
What is the InChIKey of tert-butyl N-[(3R)-1-(7-but-2-ynyl-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl)piperidin-3-yl]carbamate?
The InChIKey is NDVNVORHXGSIPU-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H34N6O5/c1-6-7-16-33-22-23(30-25(33)32-15-11-14-20(17-32)29-26(37)39-28(2,3)4)31(5)27(38)34(24(22)36)18-21(35)19-12-9-8-10-13-19/h8-10,12-13,20H,11,14-18H2,1-5H3,(H,29,37)/t20-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(7-but-2-ynyl-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl)piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(7-but-2-ynyl-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl)piperidin-3-yl]carbamate has a molecular weight of 534.62 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(7-but-2-ynyl-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 66753947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).