tert-butyl 1-formyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 2-oxopiperidine-1-carboxylate;ethane

C24H40N4O6 — CID 123946774

IUPACtert-butyl 1-formyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 2-oxopiperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCCCC1=O.CC(C)(C)OC(=O)N1CCn2cnc(C=O)c2C1
InChIInChI=1S/C12H17N3O3.C10H17NO3.C2H6/c1-12(2,3)18-11(17)14-4-5-15-8-13-9(7-16)10(15)6-14;1-10(2,3)14-9(13)11-7-5-4-6-8(11)12;1-2/h7-8H,4-6H2,1-3H3;4-7H2,1-3H3;1-2H3
InChIKeyMYUBMIDQNUSJES-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.41
Rot. Bonds1

About tert-butyl 1-formyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 2-oxopiperidine-1-carboxylate;ethane

tert-butyl 1-formyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 2-oxopiperidine-1-carboxylate;ethane (PubChem CID 123946774) has the molecular formula C24H40N4O6 and a molecular weight of 480.61 g/mol. Its IUPAC name is tert-butyl 1-formyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 2-oxopiperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 1-formyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 2-oxopiperidine-1-carboxylate;ethane
PubChem CID123946774
Molecular FormulaC24H40N4O6
Molecular Weight480.61 g/mol
Exact Mass480.29
IUPAC Nametert-butyl 1-formyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 2-oxopiperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCCCC1=O.CC(C)(C)OC(=O)N1CCn2cnc(C=O)c2C1
InChIInChI=1S/C12H17N3O3.C10H17NO3.C2H6/c1-12(2,3)18-11(17)14-4-5-15-8-13-9(7-16)10(15)6-14;1-10(2,3)14-9(13)11-7-5-4-6-8(11)12;1-2/h7-8H,4-6H2,1-3H3;4-7H2,1-3H3;1-2H3
InChIKeyMYUBMIDQNUSJES-UHFFFAOYSA-N
XLogP4.41
TPSA111.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxopyrrolidine-1-carboxylate
CID 157302779
tert-butyl 2-oxo-1-azacyclotridec-11-ene-1-carboxylate
CID 135018057
tert-butyl 1-(2-oxopyrrolidin-1-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 141185784
tert-butyl 3-(2,2-difluoroethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 138671816
[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid
CID 163323414
tert-butyl 3-formyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
CID 83866825
tert-butyl 3-methyl-1-[(4-methylphenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 130214336
tert-butyl 3-ethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 169193876
7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid;hydrate
CID 154701035
tert-butyl 3-cyclopentyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 121484167
tert-butyl 1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;ethane
CID 144973678
tert-butyl 1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 130214335

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-formyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 2-oxopiperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 1-formyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 2-oxopiperidine-1-carboxylate;ethane (CID 123946774) is tert-butyl 1-formyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 2-oxopiperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 1-formyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 2-oxopiperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 1-formyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 2-oxopiperidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCCCC1=O.CC(C)(C)OC(=O)N1CCn2cnc(C=O)c2C1.
What is the InChIKey of tert-butyl 1-formyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 2-oxopiperidine-1-carboxylate;ethane?
The InChIKey is MYUBMIDQNUSJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3.C10H17NO3.C2H6/c1-12(2,3)18-11(17)14-4-5-15-8-13-9(7-16)10(15)6-14;1-10(2,3)14-9(13)11-7-5-4-6-8(11)12;1-2/h7-8H,4-6H2,1-3H3;4-7H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 1-formyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 2-oxopiperidine-1-carboxylate;ethane?
tert-butyl 1-formyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 2-oxopiperidine-1-carboxylate;ethane has a molecular weight of 480.61 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-formyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 2-oxopiperidine-1-carboxylate;ethane is sourced from PubChem (CID 123946774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).