(3R)-1'-[2-[4-(4-butylsulfonylpiperazin-1-yl)phenyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

C29H37N3O5S — CID 11628048

IUPAC(3R)-1'-[2-[4-(4-butylsulfonylpiperazin-1-yl)phenyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCCCCS(=O)(=O)N1CCN(c2ccc(C(C)(C)C(=O)N3CC[C@@]4(C3)OC(=O)c3ccccc34)cc2)CC1
InChIInChI=1S/C29H37N3O5S/c1-4-5-20-38(35,36)32-18-16-30(17-19-32)23-12-10-22(11-13-23)28(2,3)27(34)31-15-14-29(21-31)25-9-7-6-8-24(25)26(33)37-29/h6-13H,4-5,14-21H2,1-3H3/t29-/m0/s1
InChIKeyQISWPTPETJRXDN-LJAQVGFWSA-N
MW539.70 g/mol
LogP3.51
Rot. Bonds7

About (3R)-1'-[2-[4-(4-butylsulfonylpiperazin-1-yl)phenyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

(3R)-1'-[2-[4-(4-butylsulfonylpiperazin-1-yl)phenyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 11628048) has the molecular formula C29H37N3O5S and a molecular weight of 539.70 g/mol. Its IUPAC name is (3R)-1'-[2-[4-(4-butylsulfonylpiperazin-1-yl)phenyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name(3R)-1'-[2-[4-(4-butylsulfonylpiperazin-1-yl)phenyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID11628048
Molecular FormulaC29H37N3O5S
Molecular Weight539.70 g/mol
Exact Mass539.25
IUPAC Name(3R)-1'-[2-[4-(4-butylsulfonylpiperazin-1-yl)phenyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCCCCS(=O)(=O)N1CCN(c2ccc(C(C)(C)C(=O)N3CC[C@@]4(C3)OC(=O)c3ccccc34)cc2)CC1
InChIInChI=1S/C29H37N3O5S/c1-4-5-20-38(35,36)32-18-16-30(17-19-32)23-12-10-22(11-13-23)28(2,3)27(34)31-15-14-29(21-31)25-9-7-6-8-24(25)26(33)37-29/h6-13H,4-5,14-21H2,1-3H3/t29-/m0/s1
InChIKeyQISWPTPETJRXDN-LJAQVGFWSA-N
XLogP3.51
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.70
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[4-[2-methyl-1-oxo-1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-yl]propan-2-yl]phenyl]piperazine-1-carboxylate
CID 11719886
1'-butylsulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one
CID 90618746
methyl 4-[4-[2-methyl-1-oxo-1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-yl]propan-2-yl]oxyphenyl]piperazine-1-carboxylate
CID 11569481
(3R)-1'-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 11524573
1'-[1-(4-morpholin-4-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662748
1'-ethylsulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one
CID 90618742
(3R)-1'-[2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 69176701
1-[4-(4-butylsulfonylpiperazin-1-yl)phenyl]-4-methylpiperazine
CID 113079193
tert-butyl 4-[3-chloro-4-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]piperazine-1-carboxylate
CID 11620469
(3R)-1'-[1-[4-(4-methylsulfonylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662177
(3R)-1'-[2-methyl-2-(4-pyridin-2-ylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 69176715
tert-butyl (1S)-3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-carboxylate
CID 99872278

Frequently Asked Questions

What is the IUPAC name of (3R)-1'-[2-[4-(4-butylsulfonylpiperazin-1-yl)phenyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of (3R)-1'-[2-[4-(4-butylsulfonylpiperazin-1-yl)phenyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 11628048) is (3R)-1'-[2-[4-(4-butylsulfonylpiperazin-1-yl)phenyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for (3R)-1'-[2-[4-(4-butylsulfonylpiperazin-1-yl)phenyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for (3R)-1'-[2-[4-(4-butylsulfonylpiperazin-1-yl)phenyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is CCCCS(=O)(=O)N1CCN(c2ccc(C(C)(C)C(=O)N3CC[C@@]4(C3)OC(=O)c3ccccc34)cc2)CC1.
What is the InChIKey of (3R)-1'-[2-[4-(4-butylsulfonylpiperazin-1-yl)phenyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is QISWPTPETJRXDN-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H37N3O5S/c1-4-5-20-38(35,36)32-18-16-30(17-19-32)23-12-10-22(11-13-23)28(2,3)27(34)31-15-14-29(21-31)25-9-7-6-8-24(25)26(33)37-29/h6-13H,4-5,14-21H2,1-3H3/t29-/m0/s1.
What are the key properties of (3R)-1'-[2-[4-(4-butylsulfonylpiperazin-1-yl)phenyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
(3R)-1'-[2-[4-(4-butylsulfonylpiperazin-1-yl)phenyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 539.70 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1'-[2-[4-(4-butylsulfonylpiperazin-1-yl)phenyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 11628048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).