2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide

C25H29ClN4O3 — CID 92876374

IUPAC2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide
SMILESC[C@@H](CCNC(=O)Cn1c(=O)c(=O)n(Cc2ccc(Cl)cc2)c2ccccc21)N1CCCC1
InChIInChI=1S/C25H29ClN4O3/c1-18(28-14-4-5-15-28)12-13-27-23(31)17-30-22-7-3-2-6-21(22)29(24(32)25(30)33)16-19-8-10-20(26)11-9-19/h2-3,6-11,18H,4-5,12-17H2,1H3,(H,27,31)/t18-/m0/s1
InChIKeyVJVRSGCBYKLSNH-SFHVURJKSA-N
MW468.99 g/mol
LogP2.86
Rot. Bonds8

About 2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide

2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide (PubChem CID 92876374) has the molecular formula C25H29ClN4O3 and a molecular weight of 468.99 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide
PubChem CID92876374
Molecular FormulaC25H29ClN4O3
Molecular Weight468.99 g/mol
Exact Mass468.19
IUPAC Name2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide
SMILESC[C@@H](CCNC(=O)Cn1c(=O)c(=O)n(Cc2ccc(Cl)cc2)c2ccccc21)N1CCCC1
InChIInChI=1S/C25H29ClN4O3/c1-18(28-14-4-5-15-28)12-13-27-23(31)17-30-22-7-3-2-6-21(22)29(24(32)25(30)33)16-19-8-10-20(26)11-9-19/h2-3,6-11,18H,4-5,12-17H2,1H3,(H,27,31)/t18-/m0/s1
InChIKeyVJVRSGCBYKLSNH-SFHVURJKSA-N
XLogP2.86
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide (CID 92876374) is 2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide is C[C@@H](CCNC(=O)Cn1c(=O)c(=O)n(Cc2ccc(Cl)cc2)c2ccccc21)N1CCCC1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide?
The InChIKey is VJVRSGCBYKLSNH-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29ClN4O3/c1-18(28-14-4-5-15-28)12-13-27-23(31)17-30-22-7-3-2-6-21(22)29(24(32)25(30)33)16-19-8-10-20(26)11-9-19/h2-3,6-11,18H,4-5,12-17H2,1H3,(H,27,31)/t18-/m0/s1.
What are the key properties of 2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide?
2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide has a molecular weight of 468.99 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide is sourced from PubChem (CID 92876374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).