(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide

C24H27N3O6S — CID 41236330

IUPAC(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C24H27N3O6S/c28-23-14-17(16-27(23)19-6-9-21-22(15-19)33-13-12-32-21)24(29)25-18-4-7-20(8-5-18)34(30,31)26-10-2-1-3-11-26/h4-9,15,17H,1-3,10-14,16H2,(H,25,29)/t17-/m1/s1
InChIKeyIIUIKRUQDXBQQV-QGZVFWFLSA-N
MW485.56 g/mol
LogP2.62
Rot. Bonds5

About (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide

(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide (PubChem CID 41236330) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
PubChem CID41236330
Molecular FormulaC24H27N3O6S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC Name(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C24H27N3O6S/c28-23-14-17(16-27(23)19-6-9-21-22(15-19)33-13-12-32-21)24(29)25-18-4-7-20(8-5-18)34(30,31)26-10-2-1-3-11-26/h4-9,15,17H,1-3,10-14,16H2,(H,25,29)/t17-/m1/s1
InChIKeyIIUIKRUQDXBQQV-QGZVFWFLSA-N
XLogP2.62
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 26919598
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 26213308
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-3-carboxamide
CID 8747510
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 40964173
(3R)-N-(4-hydroxyphenyl)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 51720680
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 41411831
1-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43060173
N-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 29034004
(3R)-N-(4-carbamoylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 7926395
1-(3-methoxyphenyl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 43053304
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 41156033

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide (CID 41236330) is (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is IIUIKRUQDXBQQV-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H27N3O6S/c28-23-14-17(16-27(23)19-6-9-21-22(15-19)33-13-12-32-21)24(29)25-18-4-7-20(8-5-18)34(30,31)26-10-2-1-3-11-26/h4-9,15,17H,1-3,10-14,16H2,(H,25,29)/t17-/m1/s1.
What are the key properties of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide?
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 485.56 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 41236330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).