tert-butyl N-[(3R)-1-(1-but-2-ynyl-5-methyl-6,9-dioxo-7,9a-dihydro-3aH-imidazo[1,2-a]purin-2-yl)piperidin-3-yl]carbamate

C22H31N7O4 — CID 171343954

IUPACtert-butyl N-[(3R)-1-(1-but-2-ynyl-5-methyl-6,9-dioxo-7,9a-dihydro-3aH-imidazo[1,2-a]purin-2-yl)piperidin-3-yl]carbamate
SMILESCC#CCN1C(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)=NC2N=C3N(C)C(=O)CN3C(=O)C21
InChIInChI=1S/C22H31N7O4/c1-6-7-11-28-16-17(24-19-26(5)15(30)13-29(19)18(16)31)25-20(28)27-10-8-9-14(12-27)23-21(32)33-22(2,3)4/h14,16-17H,8-13H2,1-5H3,(H,23,32)/t14-,16?,17?/m1/s1
InChIKeyMSHJJPIWVLRDNE-ODIFPOPNSA-N
MW457.54 g/mol
LogP0.04
Rot. Bonds2

About tert-butyl N-[(3R)-1-(1-but-2-ynyl-5-methyl-6,9-dioxo-7,9a-dihydro-3aH-imidazo[1,2-a]purin-2-yl)piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-(1-but-2-ynyl-5-methyl-6,9-dioxo-7,9a-dihydro-3aH-imidazo[1,2-a]purin-2-yl)piperidin-3-yl]carbamate (PubChem CID 171343954) has the molecular formula C22H31N7O4 and a molecular weight of 457.54 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(1-but-2-ynyl-5-methyl-6,9-dioxo-7,9a-dihydro-3aH-imidazo[1,2-a]purin-2-yl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(1-but-2-ynyl-5-methyl-6,9-dioxo-7,9a-dihydro-3aH-imidazo[1,2-a]purin-2-yl)piperidin-3-yl]carbamate
PubChem CID171343954
Molecular FormulaC22H31N7O4
Molecular Weight457.54 g/mol
Exact Mass457.24
IUPAC Nametert-butyl N-[(3R)-1-(1-but-2-ynyl-5-methyl-6,9-dioxo-7,9a-dihydro-3aH-imidazo[1,2-a]purin-2-yl)piperidin-3-yl]carbamate
SMILESCC#CCN1C(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)=NC2N=C3N(C)C(=O)CN3C(=O)C21
InChIInChI=1S/C22H31N7O4/c1-6-7-11-28-16-17(24-19-26(5)15(30)13-29(19)18(16)31)25-20(28)27-10-8-9-14(12-27)23-21(32)33-22(2,3)4/h14,16-17H,8-13H2,1-5H3,(H,23,32)/t14-,16?,17?/m1/s1
InChIKeyMSHJJPIWVLRDNE-ODIFPOPNSA-N
XLogP0.04
TPSA110.15 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 ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-(1-but-2-ynyl-5-methyl-6,9-dioxo-7,9a-dihydro-3aH-imidazo[1,2-a]purin-2-yl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(1-but-2-ynyl-5-methyl-6,9-dioxo-7,9a-dihydro-3aH-imidazo[1,2-a]purin-2-yl)piperidin-3-yl]carbamate (CID 171343954) is tert-butyl N-[(3R)-1-(1-but-2-ynyl-5-methyl-6,9-dioxo-7,9a-dihydro-3aH-imidazo[1,2-a]purin-2-yl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(1-but-2-ynyl-5-methyl-6,9-dioxo-7,9a-dihydro-3aH-imidazo[1,2-a]purin-2-yl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(1-but-2-ynyl-5-methyl-6,9-dioxo-7,9a-dihydro-3aH-imidazo[1,2-a]purin-2-yl)piperidin-3-yl]carbamate is CC#CCN1C(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)=NC2N=C3N(C)C(=O)CN3C(=O)C21.
What is the InChIKey of tert-butyl N-[(3R)-1-(1-but-2-ynyl-5-methyl-6,9-dioxo-7,9a-dihydro-3aH-imidazo[1,2-a]purin-2-yl)piperidin-3-yl]carbamate?
The InChIKey is MSHJJPIWVLRDNE-ODIFPOPNSA-N. The full InChI is InChI=1S/C22H31N7O4/c1-6-7-11-28-16-17(24-19-26(5)15(30)13-29(19)18(16)31)25-20(28)27-10-8-9-14(12-27)23-21(32)33-22(2,3)4/h14,16-17H,8-13H2,1-5H3,(H,23,32)/t14-,16?,17?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(1-but-2-ynyl-5-methyl-6,9-dioxo-7,9a-dihydro-3aH-imidazo[1,2-a]purin-2-yl)piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(1-but-2-ynyl-5-methyl-6,9-dioxo-7,9a-dihydro-3aH-imidazo[1,2-a]purin-2-yl)piperidin-3-yl]carbamate has a molecular weight of 457.54 g/mol, XLogP of 0.04, 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-(1-but-2-ynyl-5-methyl-6,9-dioxo-7,9a-dihydro-3aH-imidazo[1,2-a]purin-2-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 171343954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).