4-[2-[4-cyclopentyl-4-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-2-yl]ethyl]morpholine

C40H53N5OS — CID 166724235

About 4-[2-[4-cyclopentyl-4-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-2-yl]ethyl]morpholine

4-[2-[4-cyclopentyl-4-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-2-yl]ethyl]morpholine (PubChem CID 166724235) has the molecular formula C40H53N5OS and a molecular weight of 651.97 g/mol. Its IUPAC name is 4-[2-[4-cyclopentyl-4-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-2-yl]ethyl]morpholine.

Molecular Properties

• Compound Name: 4-[2-[4-cyclopentyl-4-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-2-yl]ethyl]morpholine
• PubChem CID: 166724235
• Molecular Formula: C40H53N5OS
• Molecular Weight: 651.97 g/mol
• Exact Mass: 651.40
• IUPAC Name: 4-[2-[4-cyclopentyl-4-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-2-yl]ethyl]morpholine
• SMILES: c1ccc2c(c1)CN(CCN1CCOCC1)CC2(C1CCCC1)C1CCN(CC2CN(c3ccc(Sc4ccncc4)cc3)C2)CC1
• InChI: InChI=1S/C40H53N5OS/c1-4-8-39-33(5-1)30-44(22-21-42-23-25-46-26-24-42)31-40(39,34-6-2-3-7-34)35-15-19-43(20-16-35)27-32-28-45(29-32)36-9-11-37(12-10-36)47-38-13-17-41-18-14-38/h1,4-5,8-14,17-18,32,34-35H,2-3,6-7,15-16,19-31H2
• InChIKey: HRCXTCDUHYLMHL-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 35.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.97
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-cyclopentyl-4-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-2-yl]ethyl]morpholine?

The IUPAC name of 4-[2-[4-cyclopentyl-4-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-2-yl]ethyl]morpholine (CID 166724235) is 4-[2-[4-cyclopentyl-4-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-2-yl]ethyl]morpholine.

What is the SMILES notation for 4-[2-[4-cyclopentyl-4-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-2-yl]ethyl]morpholine?

The canonical SMILES for 4-[2-[4-cyclopentyl-4-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-2-yl]ethyl]morpholine is c1ccc2c(c1)CN(CCN1CCOCC1)CC2(C1CCCC1)C1CCN(CC2CN(c3ccc(Sc4ccncc4)cc3)C2)CC1.

What is the InChIKey of 4-[2-[4-cyclopentyl-4-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-2-yl]ethyl]morpholine?

The InChIKey is HRCXTCDUHYLMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N5OS/c1-4-8-39-33(5-1)30-44(22-21-42-23-25-46-26-24-42)31-40(39,34-6-2-3-7-34)35-15-19-43(20-16-35)27-32-28-45(29-32)36-9-11-37(12-10-36)47-38-13-17-41-18-14-38/h1,4-5,8-14,17-18,32,34-35H,2-3,6-7,15-16,19-31H2.

What are the key properties of 4-[2-[4-cyclopentyl-4-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-2-yl]ethyl]morpholine?

4-[2-[4-cyclopentyl-4-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-2-yl]ethyl]morpholine has a molecular weight of 651.97 g/mol, XLogP of 6.66, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-cyclopentyl-4-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-2-yl]ethyl]morpholine is sourced from PubChem (CID 166724235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).