(1S,8aR)-1-cyclohexyl-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C23H38N2 — CID 11905943

IUPAC(1S,8aR)-1-cyclohexyl-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCC1(C)[C@H]2CC=C(CN3CCN4CCC[C@@H]4[C@@H]3C3CCCCC3)[C@@H]1C2
InChIInChI=1S/C23H38N2/c1-23(2)19-11-10-18(20(23)15-19)16-25-14-13-24-12-6-9-21(24)22(25)17-7-4-3-5-8-17/h10,17,19-22H,3-9,11-16H2,1-2H3/t19-,20-,21+,22-/m0/s1
InChIKeyMDUNPKZOBHMOBW-KJJMTIBFSA-N
MW342.57 g/mol
LogP4.71
Rot. Bonds3

About (1S,8aR)-1-cyclohexyl-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(1S,8aR)-1-cyclohexyl-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 11905943) has the molecular formula C23H38N2 and a molecular weight of 342.57 g/mol. Its IUPAC name is (1S,8aR)-1-cyclohexyl-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(1S,8aR)-1-cyclohexyl-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID11905943
Molecular FormulaC23H38N2
Molecular Weight342.57 g/mol
Exact Mass342.30
IUPAC Name(1S,8aR)-1-cyclohexyl-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCC1(C)[C@H]2CC=C(CN3CCN4CCC[C@@H]4[C@@H]3C3CCCCC3)[C@@H]1C2
InChIInChI=1S/C23H38N2/c1-23(2)19-11-10-18(20(23)15-19)16-25-14-13-24-12-6-9-21(24)22(25)17-7-4-3-5-8-17/h10,17,19-22H,3-9,11-16H2,1-2H3/t19-,20-,21+,22-/m0/s1
InChIKeyMDUNPKZOBHMOBW-KJJMTIBFSA-N
XLogP4.71
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.57
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,8aR)-1-cyclohexyl-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Related Compounds

(1R,8aS)-1-cyclohexyl-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 124749486
(1S,8aR)-1-cyclohexyl-2-(cyclohexylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 11905941
1-cyclohexyl-2-(naphthalen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 2867934
(1S,8aR)-1-cyclohexyl-2-(naphthalen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 11905912
2-[(2-chlorophenyl)methyl]-1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 2867916
(3R)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pyrrolidin-3-amine
CID 142325880
1-[(4aR,8aS)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone
CID 42470943
(1R,8aR)-1-cyclohexyl-2-[(3,4-dimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 124756500
(1S,8aS)-1-cyclohexyl-2-[(4-methoxy-2,5-dimethylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 1353365
(1S,8aR)-2-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 51637592
methyl 4-[(1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzoate
CID 10450941
(1R,8aS)-1-cyclohexyl-2-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 7464114

Frequently Asked Questions

What is the IUPAC name of (1S,8aR)-1-cyclohexyl-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (1S,8aR)-1-cyclohexyl-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 11905943) is (1S,8aR)-1-cyclohexyl-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (1S,8aR)-1-cyclohexyl-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (1S,8aR)-1-cyclohexyl-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is CC1(C)[C@H]2CC=C(CN3CCN4CCC[C@@H]4[C@@H]3C3CCCCC3)[C@@H]1C2.
What is the InChIKey of (1S,8aR)-1-cyclohexyl-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is MDUNPKZOBHMOBW-KJJMTIBFSA-N. The full InChI is InChI=1S/C23H38N2/c1-23(2)19-11-10-18(20(23)15-19)16-25-14-13-24-12-6-9-21(24)22(25)17-7-4-3-5-8-17/h10,17,19-22H,3-9,11-16H2,1-2H3/t19-,20-,21+,22-/m0/s1.
What are the key properties of (1S,8aR)-1-cyclohexyl-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(1S,8aR)-1-cyclohexyl-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 342.57 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aR)-1-cyclohexyl-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 11905943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).