(3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid

C26H30N4O6S — CID 118079844

IUPAC(3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)c2cc(-c3ccc(C(=O)N4CCN(S(C)(=O)=O)CC4)cc3)ccc2N1C(=O)C1CC1
InChIInChI=1S/C26H30N4O6S/c1-17-16-29(26(33)34)23-15-21(9-10-22(23)30(17)25(32)20-7-8-20)18-3-5-19(6-4-18)24(31)27-11-13-28(14-12-27)37(2,35)36/h3-6,9-10,15,17,20H,7-8,11-14,16H2,1-2H3,(H,33,34)/t17-/m0/s1
InChIKeyTZWVLSPDHOIUBA-KRWDZBQOSA-N
MW526.62 g/mol
LogP2.70
Rot. Bonds4

About (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid

(3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 118079844) has the molecular formula C26H30N4O6S and a molecular weight of 526.62 g/mol. Its IUPAC name is (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID118079844
Molecular FormulaC26H30N4O6S
Molecular Weight526.62 g/mol
Exact Mass526.19
IUPAC Name(3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)c2cc(-c3ccc(C(=O)N4CCN(S(C)(=O)=O)CC4)cc3)ccc2N1C(=O)C1CC1
InChIInChI=1S/C26H30N4O6S/c1-17-16-29(26(33)34)23-15-21(9-10-22(23)30(17)25(32)20-7-8-20)18-3-5-19(6-4-18)24(31)27-11-13-28(14-12-27)37(2,35)36/h3-6,9-10,15,17,20H,7-8,11-14,16H2,1-2H3,(H,33,34)/t17-/m0/s1
InChIKeyTZWVLSPDHOIUBA-KRWDZBQOSA-N
XLogP2.70
TPSA118.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080715
[4-[1,4-bis(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide
CID 123714394
propan-2-yl 4-acetyl-3-methyl-7-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylate
CID 123639611
(4-methylsulfonylpiperazin-1-yl)-[4-(3-propan-2-ylphenyl)phenyl]methanone
CID 169277909
1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123759905
1-[(2S)-4-(cyclopentanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118080045
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-[methyl(2-oxobutyl)carbamoyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate
CID 160978888
(3S)-4-acetyl-3-methyl-7-[4-(sulfamoylmethyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118078851
(3S)-4-acetyl-7-[4-(ethylsulfonylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079566
(3S)-3-methyl-4-(3-methylbutanoyl)-7-(4-propan-2-ylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid
CID 146313059
(3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079695
N-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]ethanesulfonamide
CID 118079571

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid (CID 118079844) is (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid is C[C@H]1CN(C(=O)O)c2cc(-c3ccc(C(=O)N4CCN(S(C)(=O)=O)CC4)cc3)ccc2N1C(=O)C1CC1.
What is the InChIKey of (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is TZWVLSPDHOIUBA-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H30N4O6S/c1-17-16-29(26(33)34)23-15-21(9-10-22(23)30(17)25(32)20-7-8-20)18-3-5-19(6-4-18)24(31)27-11-13-28(14-12-27)37(2,35)36/h3-6,9-10,15,17,20H,7-8,11-14,16H2,1-2H3,(H,33,34)/t17-/m0/s1.
What are the key properties of (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid?
(3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 526.62 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 118079844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).