tert-butyl N-[(3R)-1-(7-but-2-ynyl-1-cyano-3,4-dimethyl-2,6-dioxo-5H-purin-8-yl)piperidin-3-yl]carbamate

C22H31N7O4 — CID 174675262

IUPACtert-butyl N-[(3R)-1-(7-but-2-ynyl-1-cyano-3,4-dimethyl-2,6-dioxo-5H-purin-8-yl)piperidin-3-yl]carbamate
SMILESCC#CCN1C(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)=NC2(C)C1C(=O)N(C#N)C(=O)N2C
InChIInChI=1S/C22H31N7O4/c1-7-8-12-28-16-17(30)29(14-23)20(32)26(6)22(16,5)25-18(28)27-11-9-10-15(13-27)24-19(31)33-21(2,3)4/h15-16H,9-13H2,1-6H3,(H,24,31)/t15-,16?,22?/m1/s1
InChIKeyPLWAAZWQOGCKJK-HOKUHMFPSA-N
MW457.54 g/mol
LogP1.13
Rot. Bonds2

About tert-butyl N-[(3R)-1-(7-but-2-ynyl-1-cyano-3,4-dimethyl-2,6-dioxo-5H-purin-8-yl)piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-(7-but-2-ynyl-1-cyano-3,4-dimethyl-2,6-dioxo-5H-purin-8-yl)piperidin-3-yl]carbamate (PubChem CID 174675262) has the molecular formula C22H31N7O4 and a molecular weight of 457.54 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(7-but-2-ynyl-1-cyano-3,4-dimethyl-2,6-dioxo-5H-purin-8-yl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(7-but-2-ynyl-1-cyano-3,4-dimethyl-2,6-dioxo-5H-purin-8-yl)piperidin-3-yl]carbamate
PubChem CID174675262
Molecular FormulaC22H31N7O4
Molecular Weight457.54 g/mol
Exact Mass457.24
IUPAC Nametert-butyl N-[(3R)-1-(7-but-2-ynyl-1-cyano-3,4-dimethyl-2,6-dioxo-5H-purin-8-yl)piperidin-3-yl]carbamate
SMILESCC#CCN1C(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)=NC2(C)C1C(=O)N(C#N)C(=O)N2C
InChIInChI=1S/C22H31N7O4/c1-7-8-12-28-16-17(30)29(14-23)20(32)26(6)22(16,5)25-18(28)27-11-9-10-15(13-27)24-19(31)33-21(2,3)4/h15-16H,9-13H2,1-6H3,(H,24,31)/t15-,16?,22?/m1/s1
InChIKeyPLWAAZWQOGCKJK-HOKUHMFPSA-N
XLogP1.13
TPSA121.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(7-but-2-ynyl-1-cyano-3,4-dimethyl-2,6-dioxo-5H-purin-8-yl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(7-but-2-ynyl-1-cyano-3,4-dimethyl-2,6-dioxo-5H-purin-8-yl)piperidin-3-yl]carbamate (CID 174675262) is tert-butyl N-[(3R)-1-(7-but-2-ynyl-1-cyano-3,4-dimethyl-2,6-dioxo-5H-purin-8-yl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(7-but-2-ynyl-1-cyano-3,4-dimethyl-2,6-dioxo-5H-purin-8-yl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(7-but-2-ynyl-1-cyano-3,4-dimethyl-2,6-dioxo-5H-purin-8-yl)piperidin-3-yl]carbamate is CC#CCN1C(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)=NC2(C)C1C(=O)N(C#N)C(=O)N2C.
What is the InChIKey of tert-butyl N-[(3R)-1-(7-but-2-ynyl-1-cyano-3,4-dimethyl-2,6-dioxo-5H-purin-8-yl)piperidin-3-yl]carbamate?
The InChIKey is PLWAAZWQOGCKJK-HOKUHMFPSA-N. The full InChI is InChI=1S/C22H31N7O4/c1-7-8-12-28-16-17(30)29(14-23)20(32)26(6)22(16,5)25-18(28)27-11-9-10-15(13-27)24-19(31)33-21(2,3)4/h15-16H,9-13H2,1-6H3,(H,24,31)/t15-,16?,22?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(7-but-2-ynyl-1-cyano-3,4-dimethyl-2,6-dioxo-5H-purin-8-yl)piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(7-but-2-ynyl-1-cyano-3,4-dimethyl-2,6-dioxo-5H-purin-8-yl)piperidin-3-yl]carbamate has a molecular weight of 457.54 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 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-cyano-3,4-dimethyl-2,6-dioxo-5H-purin-8-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 174675262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).