propan-2-yl 4-acetyl-3-methyl-7-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylate

C27H33N3O4 — CID 123639611

IUPACpropan-2-yl 4-acetyl-3-methyl-7-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3ccc(C(=O)N4CCCCC4)cc3)cc2N(C(=O)OC(C)C)CC1C
InChIInChI=1S/C27H33N3O4/c1-18(2)34-27(33)29-17-19(3)30(20(4)31)24-13-12-23(16-25(24)29)21-8-10-22(11-9-21)26(32)28-14-6-5-7-15-28/h8-13,16,18-19H,5-7,14-15,17H2,1-4H3
InChIKeyHCONWFBXBHHFOE-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.09
Rot. Bonds3

About propan-2-yl 4-acetyl-3-methyl-7-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl 4-acetyl-3-methyl-7-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 123639611) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is propan-2-yl 4-acetyl-3-methyl-7-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-acetyl-3-methyl-7-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID123639611
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Namepropan-2-yl 4-acetyl-3-methyl-7-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3ccc(C(=O)N4CCCCC4)cc3)cc2N(C(=O)OC(C)C)CC1C
InChIInChI=1S/C27H33N3O4/c1-18(2)34-27(33)29-17-19(3)30(20(4)31)24-13-12-23(16-25(24)29)21-8-10-22(11-9-21)26(32)28-14-6-5-7-15-28/h8-13,16,18-19H,5-7,14-15,17H2,1-4H3
InChIKeyHCONWFBXBHHFOE-UHFFFAOYSA-N
XLogP5.09
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl (3S)-7-[4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-4-acetyl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080693
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080715
propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118317859
1-O-methyl 4-O-propan-2-yl (2S)-6-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 118080745
1-O-methyl 4-O-propan-2-yl 6-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 146341073
propan-2-yl (3S)-4-acetyl-3-methyl-7-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118317776
propan-2-yl (3S)-4-acetyl-7-[4-(2-aminoethylsulfonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118317800
propan-2-yl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118317955
propan-2-yl (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 144846765
propan-2-yl 4-acetyl-7-(5-aminopyrazin-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123738870
propan-2-yl 4-acetyl-7-[4-(dimethylsulfamoyl)-3-methylphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123796013
propan-2-yl 4-acetyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123203633

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-acetyl-3-methyl-7-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl 4-acetyl-3-methyl-7-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylate (CID 123639611) is propan-2-yl 4-acetyl-3-methyl-7-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-acetyl-3-methyl-7-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl 4-acetyl-3-methyl-7-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3ccc(C(=O)N4CCCCC4)cc3)cc2N(C(=O)OC(C)C)CC1C.
What is the InChIKey of propan-2-yl 4-acetyl-3-methyl-7-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is HCONWFBXBHHFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-18(2)34-27(33)29-17-19(3)30(20(4)31)24-13-12-23(16-25(24)29)21-8-10-22(11-9-21)26(32)28-14-6-5-7-15-28/h8-13,16,18-19H,5-7,14-15,17H2,1-4H3.
What are the key properties of propan-2-yl 4-acetyl-3-methyl-7-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl 4-acetyl-3-methyl-7-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-acetyl-3-methyl-7-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 123639611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).