(4aS,7aS)-4-(2,5-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine

C15H22N2 — CID 124676035

IUPAC(4aS,7aS)-4-(2,5-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
SMILESCc1ccc(C)c(N2CCN[C@H]3CCC[C@@H]32)c1
InChIInChI=1S/C15H22N2/c1-11-6-7-12(2)15(10-11)17-9-8-16-13-4-3-5-14(13)17/h6-7,10,13-14,16H,3-5,8-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyZPJDLBYDCKSVLK-KBPBESRZSA-N
MW230.36 g/mol
LogP2.63
Rot. Bonds1

About (4aS,7aS)-4-(2,5-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine

(4aS,7aS)-4-(2,5-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine (PubChem CID 124676035) has the molecular formula C15H22N2 and a molecular weight of 230.36 g/mol. Its IUPAC name is (4aS,7aS)-4-(2,5-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine.

Molecular Properties

Compound Name(4aS,7aS)-4-(2,5-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
PubChem CID124676035
Molecular FormulaC15H22N2
Molecular Weight230.36 g/mol
Exact Mass230.18
IUPAC Name(4aS,7aS)-4-(2,5-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
SMILESCc1ccc(C)c(N2CCN[C@H]3CCC[C@@H]32)c1
InChIInChI=1S/C15H22N2/c1-11-6-7-12(2)15(10-11)17-9-8-16-13-4-3-5-14(13)17/h6-7,10,13-14,16H,3-5,8-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyZPJDLBYDCKSVLK-KBPBESRZSA-N
XLogP2.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,7aS)-4-(2,5-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine with MolForge

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Related Compounds

4-(2,5-dimethylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 102571301
(4aS,7aS)-4-(2,4-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676031
(4aS,7aS)-4-(3,4-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676021
(4aS,7aS)-4-(2,3-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676041
(4aS,8aS)-4-(3,4-dimethylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 124675905
4-(4-fluoro-2-methylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 102571307
(4aS,7aR)-4-(2,5-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676052
1-(2-methyl-5-nitrophenyl)-2-pyrrolidin-2-ylpiperidine
CID 63254369
4-(3-fluoro-2-methylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 102571308
1-[(2,5-dimethylphenyl)methyl]-2-pyrrolidin-2-ylpyrrolidine
CID 55054099
(4aS,7aS)-4-(3,4-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676069
4-(4-methoxyphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 102571347

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-4-(2,5-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine?
The IUPAC name of (4aS,7aS)-4-(2,5-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine (CID 124676035) is (4aS,7aS)-4-(2,5-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine.
What is the SMILES notation for (4aS,7aS)-4-(2,5-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine?
The canonical SMILES for (4aS,7aS)-4-(2,5-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine is Cc1ccc(C)c(N2CCN[C@H]3CCC[C@@H]32)c1.
What is the InChIKey of (4aS,7aS)-4-(2,5-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine?
The InChIKey is ZPJDLBYDCKSVLK-KBPBESRZSA-N. The full InChI is InChI=1S/C15H22N2/c1-11-6-7-12(2)15(10-11)17-9-8-16-13-4-3-5-14(13)17/h6-7,10,13-14,16H,3-5,8-9H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (4aS,7aS)-4-(2,5-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine?
(4aS,7aS)-4-(2,5-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine has a molecular weight of 230.36 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-4-(2,5-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine is sourced from PubChem (CID 124676035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).