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

C28H34N4O5 — CID 118080693

IUPACpropan-2-yl (3S)-7-[4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-4-acetyl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N[C@H]1CCN(C(=O)c2ccc(-c3ccc4c(c3)N(C(=O)OC(C)C)C[C@H](C)N4C(C)=O)cc2)C1
InChIInChI=1S/C28H34N4O5/c1-17(2)37-28(36)31-15-18(3)32(20(5)34)25-11-10-23(14-26(25)31)21-6-8-22(9-7-21)27(35)30-13-12-24(16-30)29-19(4)33/h6-11,14,17-18,24H,12-13,15-16H2,1-5H3,(H,29,33)/t18-,24-/m0/s1
InChIKeyJRTMUMMXYOFDOE-UUOWRZLLSA-N
MW506.60 g/mol
LogP3.81
Rot. Bonds4

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

propan-2-yl (3S)-7-[4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-4-acetyl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118080693) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is propan-2-yl (3S)-7-[4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-4-acetyl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-7-[4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-4-acetyl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118080693
Molecular FormulaC28H34N4O5
Molecular Weight506.60 g/mol
Exact Mass506.25
IUPAC Namepropan-2-yl (3S)-7-[4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-4-acetyl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N[C@H]1CCN(C(=O)c2ccc(-c3ccc4c(c3)N(C(=O)OC(C)C)C[C@H](C)N4C(C)=O)cc2)C1
InChIInChI=1S/C28H34N4O5/c1-17(2)37-28(36)31-15-18(3)32(20(5)34)25-11-10-23(14-26(25)31)21-6-8-22(9-7-21)27(35)30-13-12-24(16-30)29-19(4)33/h6-11,14,17-18,24H,12-13,15-16H2,1-5H3,(H,29,33)/t18-,24-/m0/s1
InChIKeyJRTMUMMXYOFDOE-UUOWRZLLSA-N
XLogP3.81
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 4-acetyl-3-methyl-7-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylate
CID 123639611
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-(cyclopropanecarbonyl)-7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080715
propan-2-yl (3S)-4-acetyl-7-[4-(2-aminoethylsulfonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118317800
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-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123203633
propan-2-yl 4-acetyl-7-(3-cyclopropylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123823782
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-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118317955
propan-2-yl 4-acetyl-7-[3-(methanesulfonamido)-4-methoxyphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123389159
propan-2-yl 3-acetamidopyrrolidine-1-carboxylate
CID 77434024
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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-7-[4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-4-acetyl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-7-[4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-4-acetyl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 118080693) is propan-2-yl (3S)-7-[4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-4-acetyl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-7-[4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-4-acetyl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-7-[4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-4-acetyl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N[C@H]1CCN(C(=O)c2ccc(-c3ccc4c(c3)N(C(=O)OC(C)C)C[C@H](C)N4C(C)=O)cc2)C1.
What is the InChIKey of propan-2-yl (3S)-7-[4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-4-acetyl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is JRTMUMMXYOFDOE-UUOWRZLLSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-17(2)37-28(36)31-15-18(3)32(20(5)34)25-11-10-23(14-26(25)31)21-6-8-22(9-7-21)27(35)30-13-12-24(16-30)29-19(4)33/h6-11,14,17-18,24H,12-13,15-16H2,1-5H3,(H,29,33)/t18-,24-/m0/s1.
What are the key properties of propan-2-yl (3S)-7-[4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-4-acetyl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-7-[4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-4-acetyl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 506.60 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-7-[4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-4-acetyl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118080693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).