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

C41H51N5O5S — CID 142446689

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

[(1S)-2-[(4S)-2-methyl-4-[1-[[1-[4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate (PubChem CID 142446689) has the molecular formula C41H51N5O5S and a molecular weight of 725.96 g/mol. Its IUPAC name is [(1S)-2-[(4S)-2-methyl-4-[1-[[1-[4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate.

Molecular Properties

• Compound Name: [(1S)-2-[(4S)-2-methyl-4-[1-[[1-[4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate
• PubChem CID: 142446689
• Molecular Formula: C41H51N5O5S
• Molecular Weight: 725.96 g/mol
• Exact Mass: 725.36
• IUPAC Name: [(1S)-2-[(4S)-2-methyl-4-[1-[[1-[4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate
• SMILES: C=CC(=O)Nc1cccc(S(=O)(=O)c2ccc(N3CC(CN4CCC([C@@]5(C6CCC[C@@H]6OC(=O)NC)CN(C)Cc6ccccc65)CC4)C3)cc2)c1
• InChI: InChI=1S/C41H51N5O5S/c1-4-39(47)43-32-10-7-11-35(23-32)52(49,50)34-17-15-33(16-18-34)46-25-29(26-46)24-45-21-19-31(20-22-45)41(37-13-8-14-38(37)51-40(48)42-2)28-44(3)27-30-9-5-6-12-36(30)41/h4-7,9-12,15-18,23,29,31,37-38H,1,8,13-14,19-22,24-28H2,2-3H3,(H,42,48)(H,43,47)/t37?,38-,41-/m0/s1
• InChIKey: DYNUONATXHANLP-DRJKVICGSA-N
• XLogP: 5.70
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.96
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
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)-2-[(4S)-2-methyl-4-[1-[[1-[4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate?

The IUPAC name of [(1S)-2-[(4S)-2-methyl-4-[1-[[1-[4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate (CID 142446689) is [(1S)-2-[(4S)-2-methyl-4-[1-[[1-[4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate.

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

The canonical SMILES for [(1S)-2-[(4S)-2-methyl-4-[1-[[1-[4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate is C=CC(=O)Nc1cccc(S(=O)(=O)c2ccc(N3CC(CN4CCC([C@@]5(C6CCC[C@@H]6OC(=O)NC)CN(C)Cc6ccccc65)CC4)C3)cc2)c1.

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

The InChIKey is DYNUONATXHANLP-DRJKVICGSA-N. The full InChI is InChI=1S/C41H51N5O5S/c1-4-39(47)43-32-10-7-11-35(23-32)52(49,50)34-17-15-33(16-18-34)46-25-29(26-46)24-45-21-19-31(20-22-45)41(37-13-8-14-38(37)51-40(48)42-2)28-44(3)27-30-9-5-6-12-36(30)41/h4-7,9-12,15-18,23,29,31,37-38H,1,8,13-14,19-22,24-28H2,2-3H3,(H,42,48)(H,43,47)/t37?,38-,41-/m0/s1.

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

[(1S)-2-[(4S)-2-methyl-4-[1-[[1-[4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate has a molecular weight of 725.96 g/mol, XLogP of 5.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[(4S)-2-methyl-4-[1-[[1-[4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate is sourced from PubChem (CID 142446689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).