(3S,9aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C25H33ClN4 — CID 168679003

IUPAC(3S,9aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESClc1ccc(C[C@H]2CN3CCCC[C@H]3CN2C2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C25H33ClN4/c26-21-9-7-20(8-10-21)17-24-18-29-14-4-2-5-23(29)19-30(24)22-11-15-28(16-12-22)25-6-1-3-13-27-25/h1,3,6-10,13,22-24H,2,4-5,11-12,14-19H2/t23-,24-/m0/s1
InChIKeyAOSKFYIBNCPVDO-ZEQRLZLVSA-N
MW425.02 g/mol
LogP4.49
Rot. Bonds4

About (3S,9aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

(3S,9aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 168679003) has the molecular formula C25H33ClN4 and a molecular weight of 425.02 g/mol. Its IUPAC name is (3S,9aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name(3S,9aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID168679003
Molecular FormulaC25H33ClN4
Molecular Weight425.02 g/mol
Exact Mass424.24
IUPAC Name(3S,9aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESClc1ccc(C[C@H]2CN3CCCC[C@H]3CN2C2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C25H33ClN4/c26-21-9-7-20(8-10-21)17-24-18-29-14-4-2-5-23(29)19-30(24)22-11-15-28(16-12-22)25-6-1-3-13-27-25/h1,3,6-10,13,22-24H,2,4-5,11-12,14-19H2/t23-,24-/m0/s1
InChIKeyAOSKFYIBNCPVDO-ZEQRLZLVSA-N
XLogP4.49
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.02
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,9aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]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

Chloropyramine
CID 25295
Chloropyramine Hydrochloride
CID 80311
1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-7-(2-piperazin-1-ylpyridin-4-yl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazine
CID 46871653
1-[(2,5-dichlorophenyl)methyl]-7-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine
CID 46906624
1-(4-Phenyl-cyclohex-3-enyl)-4-pyridin-2-yl-piperazine
CID 15079635
2-[4-[(4-Chlorophenyl)methyl]piperazin-1-yl]pyrimidine
CID 2838383
2-((4-chlorobenzyl)(pyridin-2-yl)amino)-N,N,N-trimethylethanaminium iodide
CID 9551614
(E)-1-(4-chlorophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one O-methyloxime
CID 11199162
(E)-1-(2,4-dichlorophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-propan-1-one O-methyloxime
CID 11269392
(E)-1-(4-chloro-3-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one O-methyloxime
CID 11280225
(Z)-1-(2,4-dichlorophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-propan-1-one O-methyloxime
CID 11292299
(Z)-1-(4-chlorophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one O-methyloxime
CID 11314352

Frequently Asked Questions

What is the IUPAC name of (3S,9aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of (3S,9aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 168679003) is (3S,9aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for (3S,9aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for (3S,9aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is Clc1ccc(C[C@H]2CN3CCCC[C@H]3CN2C2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of (3S,9aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is AOSKFYIBNCPVDO-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H33ClN4/c26-21-9-7-20(8-10-21)17-24-18-29-14-4-2-5-23(29)19-30(24)22-11-15-28(16-12-22)25-6-1-3-13-27-25/h1,3,6-10,13,22-24H,2,4-5,11-12,14-19H2/t23-,24-/m0/s1.
What are the key properties of (3S,9aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
(3S,9aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 425.02 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 168679003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).