(4R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one

C22H25N4O4+ — CID 8005857

IUPAC(4R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
SMILESO=C([C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C22H24N4O4/c27-21-13-16(15-26(21)17-4-5-18-19(14-17)30-12-11-29-18)22(28)25-9-7-24(8-10-25)20-3-1-2-6-23-20/h1-6,14,16H,7-13,15H2/p+1/t16-/m1/s1
InChIKeyGESSENSZYUXIRM-MRXNPFEDSA-O
MW409.47 g/mol
LogP0.97
Rot. Bonds3

About (4R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one

(4R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one (PubChem CID 8005857) has the molecular formula C22H25N4O4+ and a molecular weight of 409.47 g/mol. Its IUPAC name is (4R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
PubChem CID8005857
Molecular FormulaC22H25N4O4+
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name(4R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
SMILESO=C([C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C22H24N4O4/c27-21-13-16(15-26(21)17-4-5-18-19(14-17)30-12-11-29-18)22(28)25-9-7-24(8-10-25)20-3-1-2-6-23-20/h1-6,14,16H,7-13,15H2/p+1/t16-/m1/s1
InChIKeyGESSENSZYUXIRM-MRXNPFEDSA-O
XLogP0.97
TPSA76.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 9151609
(4R)-1-(4-methylphenyl)-4-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 8933726
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-(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
1-(1,3-benzodioxol-5-yl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 84503528
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(3-methylbutanoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 24688358
N-[1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]benzamide
CID 41246549
4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 71694858
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50879370

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one?
The IUPAC name of (4R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one (CID 8005857) is (4R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for (4R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one?
The canonical SMILES for (4R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one is O=C([C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of (4R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one?
The InChIKey is GESSENSZYUXIRM-MRXNPFEDSA-O. The full InChI is InChI=1S/C22H24N4O4/c27-21-13-16(15-26(21)17-4-5-18-19(14-17)30-12-11-29-18)22(28)25-9-7-24(8-10-25)20-3-1-2-6-23-20/h1-6,14,16H,7-13,15H2/p+1/t16-/m1/s1.
What are the key properties of (4R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one?
(4R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one has a molecular weight of 409.47 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 8005857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).