3-[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-chlorobenzonitrile

C22H22ClN3O — CID 138740520

IUPAC3-[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-chlorobenzonitrile
SMILESN#Cc1cccc(C(=O)N2CCN3C[C@@H](c4ccccc4)CC[C@@H]3C2)c1Cl
InChIInChI=1S/C22H22ClN3O/c23-21-17(13-24)7-4-8-20(21)22(27)26-12-11-25-14-18(9-10-19(25)15-26)16-5-2-1-3-6-16/h1-8,18-19H,9-12,14-15H2/t18-,19+/m0/s1
InChIKeyMJIBLKWKICOXRW-RBUKOAKNSA-N
MW379.89 g/mol
LogP3.92
Rot. Bonds2

About 3-[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-chlorobenzonitrile

3-[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-chlorobenzonitrile (PubChem CID 138740520) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is 3-[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-chlorobenzonitrile.

Molecular Properties

Compound Name3-[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-chlorobenzonitrile
PubChem CID138740520
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC Name3-[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-chlorobenzonitrile
SMILESN#Cc1cccc(C(=O)N2CCN3C[C@@H](c4ccccc4)CC[C@@H]3C2)c1Cl
InChIInChI=1S/C22H22ClN3O/c23-21-17(13-24)7-4-8-20(21)22(27)26-12-11-25-14-18(9-10-19(25)15-26)16-5-2-1-3-6-16/h1-8,18-19H,9-12,14-15H2/t18-,19+/m0/s1
InChIKeyMJIBLKWKICOXRW-RBUKOAKNSA-N
XLogP3.92
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-chlorobenzonitrile 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

[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methylphenyl)methanone
CID 138740245
4-[[3-[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-chlorophenoxy]methyl]-N-methylbenzamide
CID 138740575
[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(2H-pyrrol-4-ylmethoxy)phenyl]methanone
CID 157452836
[7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 155457020
tert-butyl 4-[[3-[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-chlorophenoxy]methyl]pyrazole-1-carboxylate
CID 139307061
naphthalen-1-yl-[4-(4-phenylcyclohexyl)piperazin-1-yl]methanone
CID 1360777
2-[(3S)-4-methyl-3-phenylpiperazine-1-carbonyl]benzonitrile
CID 99994815
5-[(3R,9aS)-8-(2-chloro-3-methoxybenzoyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-chloro-2-fluorobenzonitrile
CID 155484679
4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-chlorobenzonitrile
CID 126451298
(2-chloro-3-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 115931036
[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2,4-dimethyl-1,3-benzothiazol-5-yl)methanone
CID 138740602
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044

Frequently Asked Questions

What is the IUPAC name of 3-[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-chlorobenzonitrile?
The IUPAC name of 3-[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-chlorobenzonitrile (CID 138740520) is 3-[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-chlorobenzonitrile.
What is the SMILES notation for 3-[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-chlorobenzonitrile?
The canonical SMILES for 3-[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-chlorobenzonitrile is N#Cc1cccc(C(=O)N2CCN3C[C@@H](c4ccccc4)CC[C@@H]3C2)c1Cl.
What is the InChIKey of 3-[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-chlorobenzonitrile?
The InChIKey is MJIBLKWKICOXRW-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H22ClN3O/c23-21-17(13-24)7-4-8-20(21)22(27)26-12-11-25-14-18(9-10-19(25)15-26)16-5-2-1-3-6-16/h1-8,18-19H,9-12,14-15H2/t18-,19+/m0/s1.
What are the key properties of 3-[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-chlorobenzonitrile?
3-[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-chlorobenzonitrile has a molecular weight of 379.89 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-chlorobenzonitrile is sourced from PubChem (CID 138740520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).