6-[3-(3,3-dimethylbutyl)pyrrolidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione

C19H25N3O3 — CID 154847156

IUPAC6-[3-(3,3-dimethylbutyl)pyrrolidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESCC(C)(C)CCC1CCN(C(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)C1
InChIInChI=1S/C19H25N3O3/c1-19(2,3)8-6-12-7-9-22(11-12)18(25)13-4-5-14-15(10-13)21-17(24)16(23)20-14/h4-5,10,12H,6-9,11H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyUPEIIMLZXGAODW-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.50
Rot. Bonds3

About 6-[3-(3,3-dimethylbutyl)pyrrolidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione

6-[3-(3,3-dimethylbutyl)pyrrolidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 154847156) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 6-[3-(3,3-dimethylbutyl)pyrrolidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-[3-(3,3-dimethylbutyl)pyrrolidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
PubChem CID154847156
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name6-[3-(3,3-dimethylbutyl)pyrrolidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESCC(C)(C)CCC1CCN(C(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)C1
InChIInChI=1S/C19H25N3O3/c1-19(2,3)8-6-12-7-9-22(11-12)18(25)13-4-5-14-15(10-13)21-17(24)16(23)20-14/h4-5,10,12H,6-9,11H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyUPEIIMLZXGAODW-UHFFFAOYSA-N
XLogP2.50
TPSA86.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

6-[(3R)-3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 99974461
6-[(3S)-3-ethylpiperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 34467098
6-(2,6-dimethylmorpholine-4-carbonyl)-1,4-dihydroquinoxaline-2,3-dione
CID 23474515
6-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 56871206
6-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 70771275
6-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 70723396
4-(3-propylpyrrolidine-1-carbonyl)benzoic acid
CID 112700698
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(1H-indol-5-yl)methanone
CID 115775238
5-(4-benzylpiperidine-1-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 110692348
5-[4-[1-(dimethylamino)-2-methylpropan-2-yl]piperidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 166254479
6-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 99947738
(3S,4S)-4-cyclopropyl-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid
CID 70732873

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,3-dimethylbutyl)pyrrolidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-[3-(3,3-dimethylbutyl)pyrrolidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione (CID 154847156) is 6-[3-(3,3-dimethylbutyl)pyrrolidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-[3-(3,3-dimethylbutyl)pyrrolidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-[3-(3,3-dimethylbutyl)pyrrolidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione is CC(C)(C)CCC1CCN(C(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)C1.
What is the InChIKey of 6-[3-(3,3-dimethylbutyl)pyrrolidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is UPEIIMLZXGAODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-19(2,3)8-6-12-7-9-22(11-12)18(25)13-4-5-14-15(10-13)21-17(24)16(23)20-14/h4-5,10,12H,6-9,11H2,1-3H3,(H,20,23)(H,21,24).
What are the key properties of 6-[3-(3,3-dimethylbutyl)pyrrolidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione?
6-[3-(3,3-dimethylbutyl)pyrrolidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 343.43 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3,3-dimethylbutyl)pyrrolidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 154847156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).