N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-5-pyrrolidin-1-ylthiophene-2-carboxamide

C24H26N6O2S — CID 58440865

IUPACN-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-5-pyrrolidin-1-ylthiophene-2-carboxamide
SMILESCN1CCc2cc(N3CCn4nc(NC(=O)c5ccc(N6CCCC6)s5)cc43)ccc2C1=O
InChIInChI=1S/C24H26N6O2S/c1-27-11-8-16-14-17(4-5-18(16)24(27)32)29-12-13-30-21(29)15-20(26-30)25-23(31)19-6-7-22(33-19)28-9-2-3-10-28/h4-7,14-15H,2-3,8-13H2,1H3,(H,25,26,31)
InChIKeyQJBWNYQPCXYXTN-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.58
Rot. Bonds4

About N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-5-pyrrolidin-1-ylthiophene-2-carboxamide

N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-5-pyrrolidin-1-ylthiophene-2-carboxamide (PubChem CID 58440865) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-5-pyrrolidin-1-ylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-5-pyrrolidin-1-ylthiophene-2-carboxamide
PubChem CID58440865
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC NameN-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-5-pyrrolidin-1-ylthiophene-2-carboxamide
SMILESCN1CCc2cc(N3CCn4nc(NC(=O)c5ccc(N6CCCC6)s5)cc43)ccc2C1=O
InChIInChI=1S/C24H26N6O2S/c1-27-11-8-16-14-17(4-5-18(16)24(27)32)29-12-13-30-21(29)15-20(26-30)25-23(31)19-6-7-22(33-19)28-9-2-3-10-28/h4-7,14-15H,2-3,8-13H2,1H3,(H,25,26,31)
InChIKeyQJBWNYQPCXYXTN-UHFFFAOYSA-N
XLogP3.58
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-5-pyrrolidin-1-ylthiophene-2-carboxamide?
The IUPAC name of N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-5-pyrrolidin-1-ylthiophene-2-carboxamide (CID 58440865) is N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-5-pyrrolidin-1-ylthiophene-2-carboxamide.
What is the SMILES notation for N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-5-pyrrolidin-1-ylthiophene-2-carboxamide?
The canonical SMILES for N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-5-pyrrolidin-1-ylthiophene-2-carboxamide is CN1CCc2cc(N3CCn4nc(NC(=O)c5ccc(N6CCCC6)s5)cc43)ccc2C1=O.
What is the InChIKey of N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-5-pyrrolidin-1-ylthiophene-2-carboxamide?
The InChIKey is QJBWNYQPCXYXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-27-11-8-16-14-17(4-5-18(16)24(27)32)29-12-13-30-21(29)15-20(26-30)25-23(31)19-6-7-22(33-19)28-9-2-3-10-28/h4-7,14-15H,2-3,8-13H2,1H3,(H,25,26,31).
What are the key properties of N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-5-pyrrolidin-1-ylthiophene-2-carboxamide?
N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-5-pyrrolidin-1-ylthiophene-2-carboxamide has a molecular weight of 462.58 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-5-pyrrolidin-1-ylthiophene-2-carboxamide is sourced from PubChem (CID 58440865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).