3,3-dimethyl-4-[(2S)-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]propanoyl]-1H-quinoxalin-2-one

C25H32N4O2 — CID 40821509

IUPAC3,3-dimethyl-4-[(2S)-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]propanoyl]-1H-quinoxalin-2-one
SMILESC[C@@H](C(=O)N1c2ccccc2NC(=O)C1(C)C)N(C)Cc1ccccc1N1CCCC1
InChIInChI=1S/C25H32N4O2/c1-18(27(4)17-19-11-5-7-13-21(19)28-15-9-10-16-28)23(30)29-22-14-8-6-12-20(22)26-24(31)25(29,2)3/h5-8,11-14,18H,9-10,15-17H2,1-4H3,(H,26,31)/t18-/m0/s1
InChIKeyIQWCIIITAXLZTB-SFHVURJKSA-N
MW420.56 g/mol
LogP3.87
Rot. Bonds5

About 3,3-dimethyl-4-[(2S)-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]propanoyl]-1H-quinoxalin-2-one

3,3-dimethyl-4-[(2S)-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]propanoyl]-1H-quinoxalin-2-one (PubChem CID 40821509) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 3,3-dimethyl-4-[(2S)-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]propanoyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[(2S)-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]propanoyl]-1H-quinoxalin-2-one
PubChem CID40821509
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name3,3-dimethyl-4-[(2S)-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]propanoyl]-1H-quinoxalin-2-one
SMILESC[C@@H](C(=O)N1c2ccccc2NC(=O)C1(C)C)N(C)Cc1ccccc1N1CCCC1
InChIInChI=1S/C25H32N4O2/c1-18(27(4)17-19-11-5-7-13-21(19)28-15-9-10-16-28)23(30)29-22-14-8-6-12-20(22)26-24(31)25(29,2)3/h5-8,11-14,18H,9-10,15-17H2,1-4H3,(H,26,31)/t18-/m0/s1
InChIKeyIQWCIIITAXLZTB-SFHVURJKSA-N
XLogP3.87
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,3-dimethyl-4-[(2S)-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]propanoyl]-1H-quinoxalin-2-one with MolForge

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Related Compounds

4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 17423053
3,3-dimethyl-4-[(2S)-2-(4-methylpiperazin-1-yl)propanoyl]-1H-quinoxalin-2-one
CID 9250092
4-[2-(2-hydroxyethylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 167787193
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
(2R)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]-N-(4-nitrophenyl)propanamide
CID 40795616
4-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 9430958
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]propan-1-one
CID 46631671
4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 8988667
4-[(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 9275332
(2R)-N-(2-cyanophenyl)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]propanamide
CID 41337356
4-[(2S)-2-(benzhydrylamino)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 41322400
3,3-dimethyl-4-[2-(2-methylphenyl)sulfanylpropanoyl]-1H-quinoxalin-2-one
CID 60561671

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[(2S)-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]propanoyl]-1H-quinoxalin-2-one?
The IUPAC name of 3,3-dimethyl-4-[(2S)-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]propanoyl]-1H-quinoxalin-2-one (CID 40821509) is 3,3-dimethyl-4-[(2S)-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]propanoyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[(2S)-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]propanoyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3,3-dimethyl-4-[(2S)-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]propanoyl]-1H-quinoxalin-2-one is C[C@@H](C(=O)N1c2ccccc2NC(=O)C1(C)C)N(C)Cc1ccccc1N1CCCC1.
What is the InChIKey of 3,3-dimethyl-4-[(2S)-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]propanoyl]-1H-quinoxalin-2-one?
The InChIKey is IQWCIIITAXLZTB-SFHVURJKSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-18(27(4)17-19-11-5-7-13-21(19)28-15-9-10-16-28)23(30)29-22-14-8-6-12-20(22)26-24(31)25(29,2)3/h5-8,11-14,18H,9-10,15-17H2,1-4H3,(H,26,31)/t18-/m0/s1.
What are the key properties of 3,3-dimethyl-4-[(2S)-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]propanoyl]-1H-quinoxalin-2-one?
3,3-dimethyl-4-[(2S)-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]propanoyl]-1H-quinoxalin-2-one has a molecular weight of 420.56 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[(2S)-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]propanoyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 40821509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).