[(2S)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate

C36H41N5O7S — CID 69466326

IUPAC[(2S)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CN4CCCCC4)ccc3OC)(N3CCC[C@@H]3OC(=O)N(C)C)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C36H41N5O7S/c1-38(2)35(43)48-33-9-8-20-40(33)36(30-22-26(11-17-32(30)47-4)24-39-18-6-5-7-19-39)29-21-25(23-37)10-16-31(29)41(34(36)42)49(44,45)28-14-12-27(46-3)13-15-28/h10-17,21-22,33H,5-9,18-20,24H2,1-4H3/t33-,36?/m0/s1
InChIKeyLAWXOSZUPXNGAH-LUEXLKCISA-N
MW687.82 g/mol
LogP4.66
Rot. Bonds9

About [(2S)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate

[(2S)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate (PubChem CID 69466326) has the molecular formula C36H41N5O7S and a molecular weight of 687.82 g/mol. Its IUPAC name is [(2S)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(2S)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate
PubChem CID69466326
Molecular FormulaC36H41N5O7S
Molecular Weight687.82 g/mol
Exact Mass687.27
IUPAC Name[(2S)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CN4CCCCC4)ccc3OC)(N3CCC[C@@H]3OC(=O)N(C)C)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C36H41N5O7S/c1-38(2)35(43)48-33-9-8-20-40(33)36(30-22-26(11-17-32(30)47-4)24-39-18-6-5-7-19-39)29-21-25(23-37)10-16-31(29)41(34(36)42)49(44,45)28-14-12-27(46-3)13-15-28/h10-17,21-22,33H,5-9,18-20,24H2,1-4H3/t33-,36?/m0/s1
InChIKeyLAWXOSZUPXNGAH-LUEXLKCISA-N
XLogP4.66
TPSA132.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.82
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate?
The IUPAC name of [(2S)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate (CID 69466326) is [(2S)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(2S)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(2S)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate is COc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CN4CCCCC4)ccc3OC)(N3CCC[C@@H]3OC(=O)N(C)C)c3cc(C#N)ccc32)cc1.
What is the InChIKey of [(2S)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate?
The InChIKey is LAWXOSZUPXNGAH-LUEXLKCISA-N. The full InChI is InChI=1S/C36H41N5O7S/c1-38(2)35(43)48-33-9-8-20-40(33)36(30-22-26(11-17-32(30)47-4)24-39-18-6-5-7-19-39)29-21-25(23-37)10-16-31(29)41(34(36)42)49(44,45)28-14-12-27(46-3)13-15-28/h10-17,21-22,33H,5-9,18-20,24H2,1-4H3/t33-,36?/m0/s1.
What are the key properties of [(2S)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate?
[(2S)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate has a molecular weight of 687.82 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 69466326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).