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

C40H55N5O5S — CID 142446742

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

[(1S)-2-[2-methyl-4-[1-[[1-[4-(1-prop-2-enoylpiperidin-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate (PubChem CID 142446742) has the molecular formula C40H55N5O5S and a molecular weight of 717.98 g/mol. Its IUPAC name is [(1S)-2-[2-methyl-4-[1-[[1-[4-(1-prop-2-enoylpiperidin-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate.

Molecular Properties

• Compound Name: [(1S)-2-[2-methyl-4-[1-[[1-[4-(1-prop-2-enoylpiperidin-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate
• PubChem CID: 142446742
• Molecular Formula: C40H55N5O5S
• Molecular Weight: 717.98 g/mol
• Exact Mass: 717.39
• IUPAC Name: [(1S)-2-[2-methyl-4-[1-[[1-[4-(1-prop-2-enoylpiperidin-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate
• SMILES: C=CC(=O)N1CCC(S(=O)(=O)c2ccc(N3CC(CN4CCC(C5(C6CCC[C@@H]6OC(=O)NC)CN(C)Cc6ccccc65)CC4)C3)cc2)CC1
• InChI: InChI=1S/C40H55N5O5S/c1-4-38(46)44-22-18-34(19-23-44)51(48,49)33-14-12-32(13-15-33)45-25-29(26-45)24-43-20-16-31(17-21-43)40(36-10-7-11-37(36)50-39(47)41-2)28-42(3)27-30-8-5-6-9-35(30)40/h4-6,8-9,12-15,29,31,34,36-37H,1,7,10-11,16-28H2,2-3H3,(H,41,47)/t36?,37-,40?/m0/s1
• InChIKey: SCWOIFHTSAJHDO-PBXDYRBVSA-N
• XLogP: 4.69
• TPSA: 102.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.98
LogP ≤ 5	4.69
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)-2-[2-methyl-4-[1-[[1-[4-(1-prop-2-enoylpiperidin-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate?

The IUPAC name of [(1S)-2-[2-methyl-4-[1-[[1-[4-(1-prop-2-enoylpiperidin-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate (CID 142446742) is [(1S)-2-[2-methyl-4-[1-[[1-[4-(1-prop-2-enoylpiperidin-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate.

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

The canonical SMILES for [(1S)-2-[2-methyl-4-[1-[[1-[4-(1-prop-2-enoylpiperidin-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate is C=CC(=O)N1CCC(S(=O)(=O)c2ccc(N3CC(CN4CCC(C5(C6CCC[C@@H]6OC(=O)NC)CN(C)Cc6ccccc65)CC4)C3)cc2)CC1.

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

The InChIKey is SCWOIFHTSAJHDO-PBXDYRBVSA-N. The full InChI is InChI=1S/C40H55N5O5S/c1-4-38(46)44-22-18-34(19-23-44)51(48,49)33-14-12-32(13-15-33)45-25-29(26-45)24-43-20-16-31(17-21-43)40(36-10-7-11-37(36)50-39(47)41-2)28-42(3)27-30-8-5-6-9-35(30)40/h4-6,8-9,12-15,29,31,34,36-37H,1,7,10-11,16-28H2,2-3H3,(H,41,47)/t36?,37-,40?/m0/s1.

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

[(1S)-2-[2-methyl-4-[1-[[1-[4-(1-prop-2-enoylpiperidin-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate has a molecular weight of 717.98 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[2-methyl-4-[1-[[1-[4-(1-prop-2-enoylpiperidin-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate is sourced from PubChem (CID 142446742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).