10-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine;(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine

C36H41ClN4S — CID 67376130

About 10-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine;(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine

10-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine;(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine (PubChem CID 67376130) has the molecular formula C36H41ClN4S and a molecular weight of 597.27 g/mol. Its IUPAC name is 10-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine;(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine.

Molecular Properties

• Compound Name: 10-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine;(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine
• PubChem CID: 67376130
• Molecular Formula: C36H41ClN4S
• Molecular Weight: 597.27 g/mol
• Exact Mass: 596.27
• IUPAC Name: 10-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine;(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine
• SMILES: CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1.c1ccc2c(c1)Sc1ccccc1N2C[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C20H22N2S.C16H19ClN2/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21;1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h1-8,15-16H,9-14H2;3-9,11,15H,10,12H2,1-2H3/t16-;15-/m11/s1
• InChIKey: PZDOWTZDROZXKX-YJNKZXLUSA-N
• XLogP: 8.45
• TPSA: 22.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.27
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine;(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine?

The IUPAC name of 10-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine;(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine (CID 67376130) is 10-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine;(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine.

What is the SMILES notation for 10-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine;(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine?

The canonical SMILES for 10-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine;(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine is CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1.c1ccc2c(c1)Sc1ccccc1N2C[C@H]1CN2CCC1CC2.

What is the InChIKey of 10-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine;(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine?

The InChIKey is PZDOWTZDROZXKX-YJNKZXLUSA-N. The full InChI is InChI=1S/C20H22N2S.C16H19ClN2/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21;1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h1-8,15-16H,9-14H2;3-9,11,15H,10,12H2,1-2H3/t16-;15-/m11/s1.

What are the key properties of 10-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine;(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine?

10-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine;(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine has a molecular weight of 597.27 g/mol, XLogP of 8.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine;(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine is sourced from PubChem (CID 67376130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).