N-[1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]benzamide

C25H27N3O5 — CID 41246549

IUPACN-[1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1)c1ccccc1
InChIInChI=1S/C25H27N3O5/c29-23-14-18(16-28(23)20-6-7-21-22(15-20)33-13-12-32-21)25(31)27-10-8-19(9-11-27)26-24(30)17-4-2-1-3-5-17/h1-7,15,18-19H,8-14,16H2,(H,26,30)/t18-/m0/s1
InChIKeyOSHDSDQDBBWFIV-SFHVURJKSA-N
MW449.51 g/mol
LogP2.23
Rot. Bonds4

About N-[1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]benzamide

N-[1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]benzamide (PubChem CID 41246549) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]benzamide
PubChem CID41246549
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC NameN-[1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1)c1ccccc1
InChIInChI=1S/C25H27N3O5/c29-23-14-18(16-28(23)20-6-7-21-22(15-20)33-13-12-32-21)25(31)27-10-8-19(9-11-27)26-24(30)17-4-2-1-3-5-17/h1-7,15,18-19H,8-14,16H2,(H,26,30)/t18-/m0/s1
InChIKeyOSHDSDQDBBWFIV-SFHVURJKSA-N
XLogP2.23
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidin-4-yl]benzamide
CID 46576515
N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]benzamide
CID 7564030
N-[1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]benzamide
CID 46576773
4-(4-aminopiperidine-1-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one;hydrochloride
CID 119373957
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 55329713
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 119410414
(4R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 9151609
(4R)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857784
(4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857788
(4R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 8005857
1-(1,3-benzodioxol-5-yl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 84503528
N-cyclooctyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 42996336

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]benzamide?
The IUPAC name of N-[1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]benzamide (CID 41246549) is N-[1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]benzamide is O=C(NC1CCN(C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1)c1ccccc1.
What is the InChIKey of N-[1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]benzamide?
The InChIKey is OSHDSDQDBBWFIV-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27N3O5/c29-23-14-18(16-28(23)20-6-7-21-22(15-20)33-13-12-32-21)25(31)27-10-8-19(9-11-27)26-24(30)17-4-2-1-3-5-17/h1-7,15,18-19H,8-14,16H2,(H,26,30)/t18-/m0/s1.
What are the key properties of N-[1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]benzamide?
N-[1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]benzamide has a molecular weight of 449.51 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 41246549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).