(1S,8aS)-2-[(2,5-dimethylphenyl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C17H26N2 — CID 51637608

IUPAC(1S,8aS)-2-[(2,5-dimethylphenyl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCc1ccc(C)c(CN2CCN3CCC[C@H]3[C@@H]2C)c1
InChIInChI=1S/C17H26N2/c1-13-6-7-14(2)16(11-13)12-19-10-9-18-8-4-5-17(18)15(19)3/h6-7,11,15,17H,4-5,8-10,12H2,1-3H3/t15-,17-/m0/s1
InChIKeyYGQZJYWNJRYUID-RDJZCZTQSA-N
MW258.41 g/mol
LogP2.97
Rot. Bonds2

About (1S,8aS)-2-[(2,5-dimethylphenyl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(1S,8aS)-2-[(2,5-dimethylphenyl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 51637608) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is (1S,8aS)-2-[(2,5-dimethylphenyl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(1S,8aS)-2-[(2,5-dimethylphenyl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID51637608
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name(1S,8aS)-2-[(2,5-dimethylphenyl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCc1ccc(C)c(CN2CCN3CCC[C@H]3[C@@H]2C)c1
InChIInChI=1S/C17H26N2/c1-13-6-7-14(2)16(11-13)12-19-10-9-18-8-4-5-17(18)15(19)3/h6-7,11,15,17H,4-5,8-10,12H2,1-3H3/t15-,17-/m0/s1
InChIKeyYGQZJYWNJRYUID-RDJZCZTQSA-N
XLogP2.97
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,5-dimethylphenyl)methyl]-2-pyrrolidin-2-ylpyrrolidine
CID 55054099
(1R,8aR)-1-methyl-2-[(4-phenylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 1351332
[1-[(2,5-dimethylphenyl)methyl]piperidin-2-yl]methanamine;hydrochloride
CID 119916076
[1-[(2,5-dimethylphenyl)methyl]azepan-2-yl]methanol
CID 116637472
2-methyl-1-[[4-[(2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenyl]methyl]-3-pyrrolidin-1-ylpyrrolidine
CID 166201846
(2R)-1-[(2,5-dimethylphenyl)methyl]-2-methylpiperazine
CID 82713288
(1R,8aR)-2-[(10-chloroanthracen-9-yl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 7464266
1-[1-[(2,5-dimethylphenyl)methyl]piperidin-2-yl]ethanamine;hydrochloride
CID 119911372
4-[(2S)-1-[(2,5-dimethylphenyl)methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 92732091
N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-2-amine
CID 62591476
4-[1-[(2,5-dimethylphenyl)methyl]pyrrolidin-2-yl]-5-ethyl-3-methyl-1,2-oxazole
CID 50808958
5-[(2R)-1-[(2,5-dimethylphenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole
CID 95079436

Frequently Asked Questions

What is the IUPAC name of (1S,8aS)-2-[(2,5-dimethylphenyl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (1S,8aS)-2-[(2,5-dimethylphenyl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 51637608) is (1S,8aS)-2-[(2,5-dimethylphenyl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (1S,8aS)-2-[(2,5-dimethylphenyl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (1S,8aS)-2-[(2,5-dimethylphenyl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is Cc1ccc(C)c(CN2CCN3CCC[C@H]3[C@@H]2C)c1.
What is the InChIKey of (1S,8aS)-2-[(2,5-dimethylphenyl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is YGQZJYWNJRYUID-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H26N2/c1-13-6-7-14(2)16(11-13)12-19-10-9-18-8-4-5-17(18)15(19)3/h6-7,11,15,17H,4-5,8-10,12H2,1-3H3/t15-,17-/m0/s1.
What are the key properties of (1S,8aS)-2-[(2,5-dimethylphenyl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(1S,8aS)-2-[(2,5-dimethylphenyl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 258.41 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-2-[(2,5-dimethylphenyl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 51637608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).