2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-tert-butylcyclohexan-1-one

C18H32N2O — CID 79933623

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-tert-butylcyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(CN2CCN3CCCC3C2)C1
InChIInChI=1S/C18H32N2O/c1-18(2,3)15-6-7-17(21)14(11-15)12-19-9-10-20-8-4-5-16(20)13-19/h14-16H,4-13H2,1-3H3
InChIKeyZTYXWKHUTBSUKV-UHFFFAOYSA-N
MW292.47 g/mol
LogP2.80
Rot. Bonds2

About 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-tert-butylcyclohexan-1-one

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-tert-butylcyclohexan-1-one (PubChem CID 79933623) has the molecular formula C18H32N2O and a molecular weight of 292.47 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-tert-butylcyclohexan-1-one.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-tert-butylcyclohexan-1-one
PubChem CID79933623
Molecular FormulaC18H32N2O
Molecular Weight292.47 g/mol
Exact Mass292.25
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-tert-butylcyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(CN2CCN3CCCC3C2)C1
InChIInChI=1S/C18H32N2O/c1-18(2,3)15-6-7-17(21)14(11-15)12-19-9-10-20-8-4-5-16(20)13-19/h14-16H,4-13H2,1-3H3
InChIKeyZTYXWKHUTBSUKV-UHFFFAOYSA-N
XLogP2.80
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-tert-butylcyclohexan-1-one with MolForge

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Related Compounds

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)cyclohexan-1-one
CID 79945871
4-tert-butyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexan-1-one
CID 62612022
4-tert-butyl-2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexan-1-one
CID 63165754
4-tert-butyl-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclohexan-1-one
CID 62972438
2-[(4-cyclopentylpiperazin-1-yl)methyl]-4-methylcyclohexan-1-one
CID 62612244
4-tert-butyl-2-[(3-methoxy-3-methylpiperidin-1-yl)methyl]cyclohexan-1-one
CID 107395079
4-tert-butyl-2-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one
CID 62612745
4-methyl-2-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]cyclohexan-1-one
CID 63171111
2-(cyclopentylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79038048
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylpropan-2-amine
CID 79942935
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2,2-dimethylbutanoic acid
CID 79936530
4-methyl-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]cyclohexan-1-one
CID 79945244

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-tert-butylcyclohexan-1-one?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-tert-butylcyclohexan-1-one (CID 79933623) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-tert-butylcyclohexan-1-one.
What is the SMILES notation for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-tert-butylcyclohexan-1-one?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-tert-butylcyclohexan-1-one is CC(C)(C)C1CCC(=O)C(CN2CCN3CCCC3C2)C1.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-tert-butylcyclohexan-1-one?
The InChIKey is ZTYXWKHUTBSUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O/c1-18(2,3)15-6-7-17(21)14(11-15)12-19-9-10-20-8-4-5-16(20)13-19/h14-16H,4-13H2,1-3H3.
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-tert-butylcyclohexan-1-one?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-tert-butylcyclohexan-1-one has a molecular weight of 292.47 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-tert-butylcyclohexan-1-one is sourced from PubChem (CID 79933623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).