[(1S,2R)-2-[2-methyl-4-[1-[[1-[4-[3-(2-oxobut-3-enyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate

C42H52N4O5S — CID 159886012

About [(1S,2R)-2-[2-methyl-4-[1-[[1-[4-[3-(2-oxobut-3-enyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate

[(1S,2R)-2-[2-methyl-4-[1-[[1-[4-[3-(2-oxobut-3-enyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate (PubChem CID 159886012) has the molecular formula C42H52N4O5S and a molecular weight of 724.97 g/mol. Its IUPAC name is [(1S,2R)-2-[2-methyl-4-[1-[[1-[4-[3-(2-oxobut-3-enyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate.

Molecular Properties

• Compound Name: [(1S,2R)-2-[2-methyl-4-[1-[[1-[4-[3-(2-oxobut-3-enyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate
• PubChem CID: 159886012
• Molecular Formula: C42H52N4O5S
• Molecular Weight: 724.97 g/mol
• Exact Mass: 724.37
• IUPAC Name: [(1S,2R)-2-[2-methyl-4-[1-[[1-[4-[3-(2-oxobut-3-enyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate
• SMILES: C=CC(=O)Cc1cccc(S(=O)(=O)c2ccc(N3CC(CN4CCC(C5([C@H]6CCC[C@@H]6OC(=O)NC)CN(C)Cc6ccccc65)CC4)C3)cc2)c1
• InChI: InChI=1S/C42H52N4O5S/c1-4-35(47)23-30-9-7-11-37(24-30)52(49,50)36-17-15-34(16-18-36)46-26-31(27-46)25-45-21-19-33(20-22-45)42(39-13-8-14-40(39)51-41(48)43-2)29-44(3)28-32-10-5-6-12-38(32)42/h4-7,9-12,15-18,24,31,33,39-40H,1,8,13-14,19-23,25-29H2,2-3H3,(H,43,48)/t39-,40-,42?/m0/s1
• InChIKey: PIPGEPMOWQAMLI-VXIKFUEYSA-N
• XLogP: 5.87
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.97
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[2-methyl-4-[1-[[1-[4-[3-(2-oxobut-3-enyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate?

The IUPAC name of [(1S,2R)-2-[2-methyl-4-[1-[[1-[4-[3-(2-oxobut-3-enyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate (CID 159886012) is [(1S,2R)-2-[2-methyl-4-[1-[[1-[4-[3-(2-oxobut-3-enyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate.

What is the SMILES notation for [(1S,2R)-2-[2-methyl-4-[1-[[1-[4-[3-(2-oxobut-3-enyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate?

The canonical SMILES for [(1S,2R)-2-[2-methyl-4-[1-[[1-[4-[3-(2-oxobut-3-enyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate is C=CC(=O)Cc1cccc(S(=O)(=O)c2ccc(N3CC(CN4CCC(C5([C@H]6CCC[C@@H]6OC(=O)NC)CN(C)Cc6ccccc65)CC4)C3)cc2)c1.

What is the InChIKey of [(1S,2R)-2-[2-methyl-4-[1-[[1-[4-[3-(2-oxobut-3-enyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate?

The InChIKey is PIPGEPMOWQAMLI-VXIKFUEYSA-N. The full InChI is InChI=1S/C42H52N4O5S/c1-4-35(47)23-30-9-7-11-37(24-30)52(49,50)36-17-15-34(16-18-36)46-26-31(27-46)25-45-21-19-33(20-22-45)42(39-13-8-14-40(39)51-41(48)43-2)29-44(3)28-32-10-5-6-12-38(32)42/h4-7,9-12,15-18,24,31,33,39-40H,1,8,13-14,19-23,25-29H2,2-3H3,(H,43,48)/t39-,40-,42?/m0/s1.

What are the key properties of [(1S,2R)-2-[2-methyl-4-[1-[[1-[4-[3-(2-oxobut-3-enyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate?

[(1S,2R)-2-[2-methyl-4-[1-[[1-[4-[3-(2-oxobut-3-enyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate has a molecular weight of 724.97 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-[2-methyl-4-[1-[[1-[4-[3-(2-oxobut-3-enyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate is sourced from PubChem (CID 159886012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).