(6-methylpiperidin-3-yl) (3S)-4-acetyl-3-methyl-7-(1H-pyrrol-3-yl)-2,3-dihydroquinoxaline-1-carboxylate

C22H28N4O3 — CID 146340848

IUPAC(6-methylpiperidin-3-yl) (3S)-4-acetyl-3-methyl-7-(1H-pyrrol-3-yl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cc[nH]c3)cc2N(C(=O)OC2CCC(C)NC2)C[C@@H]1C
InChIInChI=1S/C22H28N4O3/c1-14-4-6-19(12-24-14)29-22(28)25-13-15(2)26(16(3)27)20-7-5-17(10-21(20)25)18-8-9-23-11-18/h5,7-11,14-15,19,23-24H,4,6,12-13H2,1-3H3/t14?,15-,19?/m0/s1
InChIKeyAGTZYMUQIHQFDU-HVEKOLDVSA-N
MW396.49 g/mol
LogP3.52
Rot. Bonds2

About (6-methylpiperidin-3-yl) (3S)-4-acetyl-3-methyl-7-(1H-pyrrol-3-yl)-2,3-dihydroquinoxaline-1-carboxylate

(6-methylpiperidin-3-yl) (3S)-4-acetyl-3-methyl-7-(1H-pyrrol-3-yl)-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 146340848) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (6-methylpiperidin-3-yl) (3S)-4-acetyl-3-methyl-7-(1H-pyrrol-3-yl)-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name(6-methylpiperidin-3-yl) (3S)-4-acetyl-3-methyl-7-(1H-pyrrol-3-yl)-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID146340848
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(6-methylpiperidin-3-yl) (3S)-4-acetyl-3-methyl-7-(1H-pyrrol-3-yl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cc[nH]c3)cc2N(C(=O)OC2CCC(C)NC2)C[C@@H]1C
InChIInChI=1S/C22H28N4O3/c1-14-4-6-19(12-24-14)29-22(28)25-13-15(2)26(16(3)27)20-7-5-17(10-21(20)25)18-8-9-23-11-18/h5,7-11,14-15,19,23-24H,4,6,12-13H2,1-3H3/t14?,15-,19?/m0/s1
InChIKeyAGTZYMUQIHQFDU-HVEKOLDVSA-N
XLogP3.52
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6-methylpiperidin-3-yl) (3S)-4-acetyl-3-methyl-7-(1H-pyrrol-3-yl)-2,3-dihydroquinoxaline-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

piperidin-3-yl (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 163949001
cyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118318010
cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118081048
cyclobutyl 4-acetyl-3-methyl-7-[1-(thietan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 146340808
(3,3-difluorocyclobutyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118079659
cyclohexyl 4-acetyl-7-[4-(tert-butylsulfamoyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123659597
(3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[4-(methylsulfanylamino)phenyl]-2,3-dihydroquinoxaline-1-carboxylate
CID 144846757
oxan-4-yl (3S)-4-acetyl-3-methyl-7-(4-propylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118081007
ethyl (3S)-4-acetyl-7-(4-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080828
oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)phenyl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118081009
cyclopentyl (3S)-4-acetyl-7-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118318035
oxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxyphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080953

Frequently Asked Questions

What is the IUPAC name of (6-methylpiperidin-3-yl) (3S)-4-acetyl-3-methyl-7-(1H-pyrrol-3-yl)-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of (6-methylpiperidin-3-yl) (3S)-4-acetyl-3-methyl-7-(1H-pyrrol-3-yl)-2,3-dihydroquinoxaline-1-carboxylate (CID 146340848) is (6-methylpiperidin-3-yl) (3S)-4-acetyl-3-methyl-7-(1H-pyrrol-3-yl)-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for (6-methylpiperidin-3-yl) (3S)-4-acetyl-3-methyl-7-(1H-pyrrol-3-yl)-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for (6-methylpiperidin-3-yl) (3S)-4-acetyl-3-methyl-7-(1H-pyrrol-3-yl)-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3cc[nH]c3)cc2N(C(=O)OC2CCC(C)NC2)C[C@@H]1C.
What is the InChIKey of (6-methylpiperidin-3-yl) (3S)-4-acetyl-3-methyl-7-(1H-pyrrol-3-yl)-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is AGTZYMUQIHQFDU-HVEKOLDVSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-14-4-6-19(12-24-14)29-22(28)25-13-15(2)26(16(3)27)20-7-5-17(10-21(20)25)18-8-9-23-11-18/h5,7-11,14-15,19,23-24H,4,6,12-13H2,1-3H3/t14?,15-,19?/m0/s1.
What are the key properties of (6-methylpiperidin-3-yl) (3S)-4-acetyl-3-methyl-7-(1H-pyrrol-3-yl)-2,3-dihydroquinoxaline-1-carboxylate?
(6-methylpiperidin-3-yl) (3S)-4-acetyl-3-methyl-7-(1H-pyrrol-3-yl)-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methylpiperidin-3-yl) (3S)-4-acetyl-3-methyl-7-(1H-pyrrol-3-yl)-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 146340848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).