(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

C20H34N2 — CID 51637592

IUPAC(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
SMILESC1=CC[C@H](CN2CCN3CCC[C@@H]3[C@@H]2C2CCCCC2)CC1
InChIInChI=1S/C20H34N2/c1-3-8-17(9-4-1)16-22-15-14-21-13-7-12-19(21)20(22)18-10-5-2-6-11-18/h1,3,17-20H,2,4-16H2/t17-,19+,20-/m0/s1
InChIKeySREOCUTYLOXMPK-SXLOBPIMSA-N
MW302.51 g/mol
LogP4.07
Rot. Bonds3

About (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

(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 (PubChem CID 51637592) has the molecular formula C20H34N2 and a molecular weight of 302.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51637592
Molecular FormulaC20H34N2
Molecular Weight302.51 g/mol
Exact Mass302.27
IUPAC Name(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
SMILESC1=CC[C@H](CN2CCN3CCC[C@@H]3[C@@H]2C2CCCCC2)CC1
InChIInChI=1S/C20H34N2/c1-3-8-17(9-4-1)16-22-15-14-21-13-7-12-19(21)20(22)18-10-5-2-6-11-18/h1,3,17-20H,2,4-16H2/t17-,19+,20-/m0/s1
InChIKeySREOCUTYLOXMPK-SXLOBPIMSA-N
XLogP4.07
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.51
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C1=CC[C@H](CN2CCN3CCC[C@@H]3[C@@H]2C2CCCCC2)CC1.
What is the InChIKey of (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?
The InChIKey is SREOCUTYLOXMPK-SXLOBPIMSA-N. The full InChI is InChI=1S/C20H34N2/c1-3-8-17(9-4-1)16-22-15-14-21-13-7-12-19(21)20(22)18-10-5-2-6-11-18/h1,3,17-20H,2,4-16H2/t17-,19+,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 302.51 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51637592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).