(2S)-1-[5-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid

C24H25N7O4S — CID 58440687

IUPAC(2S)-1-[5-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid
SMILESCN1CCc2cc(N3CCn4nc(NC(=O)c5cnc(N6CCC[C@H]6C(=O)O)s5)cc43)ccc2C1=O
InChIInChI=1S/C24H25N7O4S/c1-28-8-6-14-11-15(4-5-16(14)22(28)33)29-9-10-31-20(29)12-19(27-31)26-21(32)18-13-25-24(36-18)30-7-2-3-17(30)23(34)35/h4-5,11-13,17H,2-3,6-10H2,1H3,(H,34,35)(H,26,27,32)/t17-/m0/s1
InChIKeyLCNJHEIMXBXFDC-KRWDZBQOSA-N
MW507.58 g/mol
LogP2.43
Rot. Bonds5

About (2S)-1-[5-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid

(2S)-1-[5-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 58440687) has the molecular formula C24H25N7O4S and a molecular weight of 507.58 g/mol. Its IUPAC name is (2S)-1-[5-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[5-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid
PubChem CID58440687
Molecular FormulaC24H25N7O4S
Molecular Weight507.58 g/mol
Exact Mass507.17
IUPAC Name(2S)-1-[5-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid
SMILESCN1CCc2cc(N3CCn4nc(NC(=O)c5cnc(N6CCC[C@H]6C(=O)O)s5)cc43)ccc2C1=O
InChIInChI=1S/C24H25N7O4S/c1-28-8-6-14-11-15(4-5-16(14)22(28)33)29-9-10-31-20(29)12-19(27-31)26-21(32)18-13-25-24(36-18)30-7-2-3-17(30)23(34)35/h4-5,11-13,17H,2-3,6-10H2,1H3,(H,34,35)(H,26,27,32)/t17-/m0/s1
InChIKeyLCNJHEIMXBXFDC-KRWDZBQOSA-N
XLogP2.43
TPSA123.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (2S)-1-[5-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[5-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid (CID 58440687) is (2S)-1-[5-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[5-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[5-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid is CN1CCc2cc(N3CCn4nc(NC(=O)c5cnc(N6CCC[C@H]6C(=O)O)s5)cc43)ccc2C1=O.
What is the InChIKey of (2S)-1-[5-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is LCNJHEIMXBXFDC-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25N7O4S/c1-28-8-6-14-11-15(4-5-16(14)22(28)33)29-9-10-31-20(29)12-19(27-31)26-21(32)18-13-25-24(36-18)30-7-2-3-17(30)23(34)35/h4-5,11-13,17H,2-3,6-10H2,1H3,(H,34,35)(H,26,27,32)/t17-/m0/s1.
What are the key properties of (2S)-1-[5-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid?
(2S)-1-[5-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 507.58 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58440687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).