2-[(4-methylphenyl)methyl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C18H28N2 — CID 79931442

IUPAC2-[(4-methylphenyl)methyl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCc1ccc(CN2CC3CCCN3CC2C(C)C)cc1
InChIInChI=1S/C18H28N2/c1-14(2)18-13-19-10-4-5-17(19)12-20(18)11-16-8-6-15(3)7-9-16/h6-9,14,17-18H,4-5,10-13H2,1-3H3
InChIKeyXRUGSIKWCUQMRR-UHFFFAOYSA-N
MW272.44 g/mol
LogP3.30
Rot. Bonds3

About 2-[(4-methylphenyl)methyl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

2-[(4-methylphenyl)methyl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 79931442) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID79931442
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name2-[(4-methylphenyl)methyl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCc1ccc(CN2CC3CCCN3CC2C(C)C)cc1
InChIInChI=1S/C18H28N2/c1-14(2)18-13-19-10-4-5-17(19)12-20(18)11-16-8-6-15(3)7-9-16/h6-9,14,17-18H,4-5,10-13H2,1-3H3
InChIKeyXRUGSIKWCUQMRR-UHFFFAOYSA-N
XLogP3.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-[(4-methylphenyl)methyl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 79931442) is 2-[(4-methylphenyl)methyl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is Cc1ccc(CN2CC3CCCN3CC2C(C)C)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is XRUGSIKWCUQMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-14(2)18-13-19-10-4-5-17(19)12-20(18)11-16-8-6-15(3)7-9-16/h6-9,14,17-18H,4-5,10-13H2,1-3H3.
What are the key properties of 2-[(4-methylphenyl)methyl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
2-[(4-methylphenyl)methyl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 272.44 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 79931442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).