tert-butyl 4-(5-acetyl-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-1-yl)piperidine-1-carboxylate

C18H30N4O4 — CID 126838287

IUPACtert-butyl 4-(5-acetyl-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-1-yl)piperidine-1-carboxylate
SMILESCC(=O)N1CCC2C(C1)NC(=O)N2C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H30N4O4/c1-12(23)21-10-7-15-14(11-21)19-16(24)22(15)13-5-8-20(9-6-13)17(25)26-18(2,3)4/h13-15H,5-11H2,1-4H3,(H,19,24)
InChIKeyVLLUHUKBODQFSY-UHFFFAOYSA-N
MW366.46 g/mol
LogP1.40
Rot. Bonds1

About tert-butyl 4-(5-acetyl-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-1-yl)piperidine-1-carboxylate

tert-butyl 4-(5-acetyl-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-1-yl)piperidine-1-carboxylate (PubChem CID 126838287) has the molecular formula C18H30N4O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is tert-butyl 4-(5-acetyl-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-acetyl-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-1-yl)piperidine-1-carboxylate
PubChem CID126838287
Molecular FormulaC18H30N4O4
Molecular Weight366.46 g/mol
Exact Mass366.23
IUPAC Nametert-butyl 4-(5-acetyl-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-1-yl)piperidine-1-carboxylate
SMILESCC(=O)N1CCC2C(C1)NC(=O)N2C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H30N4O4/c1-12(23)21-10-7-15-14(11-21)19-16(24)22(15)13-5-8-20(9-6-13)17(25)26-18(2,3)4/h13-15H,5-11H2,1-4H3,(H,19,24)
InChIKeyVLLUHUKBODQFSY-UHFFFAOYSA-N
XLogP1.40
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-(5-acetyl-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-1-yl)piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3aR)-3-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidine-1-carboxylate
CID 157175126
(7aR)-1-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidine-1-carboxylate
CID 161124344
tert-butyl 4-(2-hydroxy-2,3-dihydrobenzimidazol-1-yl)piperidine-1-carboxylate
CID 126544996
tert-butyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 123477221
tert-butyl 4-(2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
CID 53432568
tert-butyl (3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate
CID 129407483
tert-butyl 2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate
CID 83824814
tert-butyl (1S,6R)-3,7-diazabicyclo[4.1.0]heptane-3-carboxylate
CID 124510040
methyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 24883206
(3R)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 42544015
tert-butyl 4-(3-hydroxy-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 66800319
tert-butyl 3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate
CID 76644324

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-acetyl-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-acetyl-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-1-yl)piperidine-1-carboxylate (CID 126838287) is tert-butyl 4-(5-acetyl-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-acetyl-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-acetyl-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-1-yl)piperidine-1-carboxylate is CC(=O)N1CCC2C(C1)NC(=O)N2C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(5-acetyl-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-1-yl)piperidine-1-carboxylate?
The InChIKey is VLLUHUKBODQFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O4/c1-12(23)21-10-7-15-14(11-21)19-16(24)22(15)13-5-8-20(9-6-13)17(25)26-18(2,3)4/h13-15H,5-11H2,1-4H3,(H,19,24).
What are the key properties of tert-butyl 4-(5-acetyl-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(5-acetyl-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-1-yl)piperidine-1-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-acetyl-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 126838287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).