ethyl 6-[[4-[3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate

C32H32ClN3O4S — CID 46083664

About ethyl 6-[[4-[3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate

ethyl 6-[[4-[3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate (PubChem CID 46083664) has the molecular formula C32H32ClN3O4S and a molecular weight of 590.15 g/mol. Its IUPAC name is ethyl 6-[[4-[3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[[4-[3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate
• PubChem CID: 46083664
• Molecular Formula: C32H32ClN3O4S
• Molecular Weight: 590.15 g/mol
• Exact Mass: 589.18
• IUPAC Name: ethyl 6-[[4-[3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate
• SMILES: CCOC(=O)c1cc(C#N)c(SCc2ccc(C(=O)N3C4CCC3CC(Oc3cc(C)ccc3Cl)C4)cc2)nc1C
• InChI: InChI=1S/C32H32ClN3O4S/c1-4-39-32(38)27-14-23(17-34)30(35-20(27)3)41-18-21-6-8-22(9-7-21)31(37)36-24-10-11-25(36)16-26(15-24)40-29-13-19(2)5-12-28(29)33/h5-9,12-14,24-26H,4,10-11,15-16,18H2,1-3H3
• InChIKey: WWSDOOVMXGOHRQ-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 92.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.15
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-[3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate?

The IUPAC name of ethyl 6-[[4-[3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate (CID 46083664) is ethyl 6-[[4-[3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-[[4-[3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate?

The canonical SMILES for ethyl 6-[[4-[3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(SCc2ccc(C(=O)N3C4CCC3CC(Oc3cc(C)ccc3Cl)C4)cc2)nc1C.

What is the InChIKey of ethyl 6-[[4-[3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate?

The InChIKey is WWSDOOVMXGOHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN3O4S/c1-4-39-32(38)27-14-23(17-34)30(35-20(27)3)41-18-21-6-8-22(9-7-21)31(37)36-24-10-11-25(36)16-26(15-24)40-29-13-19(2)5-12-28(29)33/h5-9,12-14,24-26H,4,10-11,15-16,18H2,1-3H3.

What are the key properties of ethyl 6-[[4-[3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate?

ethyl 6-[[4-[3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate has a molecular weight of 590.15 g/mol, XLogP of 6.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[[4-[3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 46083664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).