3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-8-oxo-5-(1,3-thiazol-2-yl)pyrido[2,3-b]pyrazine-7-carboxylic acid

C17H18N6O3S — CID 52919866

About 3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-8-oxo-5-(1,3-thiazol-2-yl)pyrido[2,3-b]pyrazine-7-carboxylic acid

3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-8-oxo-5-(1,3-thiazol-2-yl)pyrido[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 52919866) has the molecular formula C17H18N6O3S and a molecular weight of 386.44 g/mol. Its IUPAC name is 3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-8-oxo-5-(1,3-thiazol-2-yl)pyrido[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-8-oxo-5-(1,3-thiazol-2-yl)pyrido[2,3-b]pyrazine-7-carboxylic acid
• PubChem CID: 52919866
• Molecular Formula: C17H18N6O3S
• Molecular Weight: 386.44 g/mol
• Exact Mass: 386.12
• IUPAC Name: 3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-8-oxo-5-(1,3-thiazol-2-yl)pyrido[2,3-b]pyrazine-7-carboxylic acid
• SMILES: CN(C)[C@H]1CCN(c2cnc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C1
• InChI: InChI=1S/C17H18N6O3S/c1-21(2)10-3-5-22(8-10)12-7-19-13-14(24)11(16(25)26)9-23(15(13)20-12)17-18-4-6-27-17/h4,6-7,9-10H,3,5,8H2,1-2H3,(H,25,26)/t10-/m0/s1
• InChIKey: DFQOFWMPTDGTPR-JTQLQIEISA-N
• XLogP: 1.08
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.44
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-8-oxo-5-(1,3-thiazol-2-yl)pyrido[2,3-b]pyrazine-7-carboxylic acid?

The IUPAC name of 3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-8-oxo-5-(1,3-thiazol-2-yl)pyrido[2,3-b]pyrazine-7-carboxylic acid (CID 52919866) is 3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-8-oxo-5-(1,3-thiazol-2-yl)pyrido[2,3-b]pyrazine-7-carboxylic acid.

What is the SMILES notation for 3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-8-oxo-5-(1,3-thiazol-2-yl)pyrido[2,3-b]pyrazine-7-carboxylic acid?

The canonical SMILES for 3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-8-oxo-5-(1,3-thiazol-2-yl)pyrido[2,3-b]pyrazine-7-carboxylic acid is CN(C)[C@H]1CCN(c2cnc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C1.

What is the InChIKey of 3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-8-oxo-5-(1,3-thiazol-2-yl)pyrido[2,3-b]pyrazine-7-carboxylic acid?

The InChIKey is DFQOFWMPTDGTPR-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18N6O3S/c1-21(2)10-3-5-22(8-10)12-7-19-13-14(24)11(16(25)26)9-23(15(13)20-12)17-18-4-6-27-17/h4,6-7,9-10H,3,5,8H2,1-2H3,(H,25,26)/t10-/m0/s1.

What are the key properties of 3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-8-oxo-5-(1,3-thiazol-2-yl)pyrido[2,3-b]pyrazine-7-carboxylic acid?

3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-8-oxo-5-(1,3-thiazol-2-yl)pyrido[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 386.44 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-8-oxo-5-(1,3-thiazol-2-yl)pyrido[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 52919866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).