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

C15H22N2 — CID 124676021

IUPAC(4aS,7aS)-4-(3,4-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
SMILESCc1ccc(N2CCN[C@H]3CCC[C@@H]32)cc1C
InChIInChI=1S/C15H22N2/c1-11-6-7-13(10-12(11)2)17-9-8-16-14-4-3-5-15(14)17/h6-7,10,14-16H,3-5,8-9H2,1-2H3/t14-,15-/m0/s1
InChIKeyTVCLCARITZTDNE-GJZGRUSLSA-N
MW230.36 g/mol
LogP2.63
Rot. Bonds1

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

(4aS,7aS)-4-(3,4-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine (PubChem CID 124676021) has the molecular formula C15H22N2 and a molecular weight of 230.36 g/mol. Its IUPAC name is (4aS,7aS)-4-(3,4-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine.

Molecular Properties

Compound Name(4aS,7aS)-4-(3,4-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
PubChem CID124676021
Molecular FormulaC15H22N2
Molecular Weight230.36 g/mol
Exact Mass230.18
IUPAC Name(4aS,7aS)-4-(3,4-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
SMILESCc1ccc(N2CCN[C@H]3CCC[C@@H]32)cc1C
InChIInChI=1S/C15H22N2/c1-11-6-7-13(10-12(11)2)17-9-8-16-14-4-3-5-15(14)17/h6-7,10,14-16H,3-5,8-9H2,1-2H3/t14-,15-/m0/s1
InChIKeyTVCLCARITZTDNE-GJZGRUSLSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,8aS)-4-(3,4-dimethylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 124675905
(4aS,7aS)-4-(3,4-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676069
(4aS,7aS)-4-(2,5-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676035
4-(4-methoxyphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 102571347
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,8aS)-4-(4-fluorophenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 124675903
2-methyl-4-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile
CID 81279502
(4aS,7aR)-4-(3,4,5-trimethoxyphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676056
(4aS,8aR)-4-(4-methoxyphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 124675892
(4aS,7aS)-4-(2,3-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676041
4-(4-fluoro-2-methylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 102571307

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-4-(3,4-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine?
The IUPAC name of (4aS,7aS)-4-(3,4-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine (CID 124676021) is (4aS,7aS)-4-(3,4-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine.
What is the SMILES notation for (4aS,7aS)-4-(3,4-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine?
The canonical SMILES for (4aS,7aS)-4-(3,4-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine is Cc1ccc(N2CCN[C@H]3CCC[C@@H]32)cc1C.
What is the InChIKey of (4aS,7aS)-4-(3,4-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine?
The InChIKey is TVCLCARITZTDNE-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H22N2/c1-11-6-7-13(10-12(11)2)17-9-8-16-14-4-3-5-15(14)17/h6-7,10,14-16H,3-5,8-9H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (4aS,7aS)-4-(3,4-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine?
(4aS,7aS)-4-(3,4-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-(3,4-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine is sourced from PubChem (CID 124676021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).