4-[(2S)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one

C25H29N3O4 — CID 124730257

IUPAC4-[(2S)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESC[C@@H](C(=O)N1c2ccccc2NC(=O)C1(C)C)N1CCC[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H29N3O4/c1-16(23(29)28-20-8-5-4-7-18(20)26-24(30)25(28,2)3)27-12-6-9-19(27)17-10-11-21-22(15-17)32-14-13-31-21/h4-5,7-8,10-11,15-16,19H,6,9,12-14H2,1-3H3,(H,26,30)/t16-,19-/m0/s1
InChIKeyHINGKRMEOHQUMK-LPHOPBHVSA-N
MW435.52 g/mol
LogP3.75
Rot. Bonds3

About 4-[(2S)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one

4-[(2S)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (PubChem CID 124730257) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 4-[(2S)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name4-[(2S)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
PubChem CID124730257
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name4-[(2S)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESC[C@@H](C(=O)N1c2ccccc2NC(=O)C1(C)C)N1CCC[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H29N3O4/c1-16(23(29)28-20-8-5-4-7-18(20)26-24(30)25(28,2)3)27-12-6-9-19(27)17-10-11-21-22(15-17)32-14-13-31-21/h4-5,7-8,10-11,15-16,19H,6,9,12-14H2,1-3H3,(H,26,30)/t16-,19-/m0/s1
InChIKeyHINGKRMEOHQUMK-LPHOPBHVSA-N
XLogP3.75
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(2S)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one with MolForge

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Related Compounds

4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 8988667
(2R)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 40792196
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one
CID 124733339
3,3-dimethyl-4-[(2S)-2-(4-methylpiperazin-1-yl)propanoyl]-1H-quinoxalin-2-one
CID 9250092
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 86908492
(2R)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-imidazol-1-ylpropan-1-one
CID 94035597
4-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 9440102
(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119270155
4-[(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 32965233
(2R)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)propanamide
CID 11943760
2-[(1S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 137167860
(2R)-N-(3-acetylphenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide
CID 11943714

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The IUPAC name of 4-[(2S)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (CID 124730257) is 4-[(2S)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.
What is the SMILES notation for 4-[(2S)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The canonical SMILES for 4-[(2S)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is C[C@@H](C(=O)N1c2ccccc2NC(=O)C1(C)C)N1CCC[C@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-[(2S)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The InChIKey is HINGKRMEOHQUMK-LPHOPBHVSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-16(23(29)28-20-8-5-4-7-18(20)26-24(30)25(28,2)3)27-12-6-9-19(27)17-10-11-21-22(15-17)32-14-13-31-21/h4-5,7-8,10-11,15-16,19H,6,9,12-14H2,1-3H3,(H,26,30)/t16-,19-/m0/s1.
What are the key properties of 4-[(2S)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
4-[(2S)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one has a molecular weight of 435.52 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 124730257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).