2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide

C29H33FN6O3 — CID 46278970

About 2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide

2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide (PubChem CID 46278970) has the molecular formula C29H33FN6O3 and a molecular weight of 532.62 g/mol. Its IUPAC name is 2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
• PubChem CID: 46278970
• Molecular Formula: C29H33FN6O3
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.26
• IUPAC Name: 2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
• SMILES: CN1C(=O)c2cc(C(=O)NCCCN3CCc4ccccc4C3)nn2CC1(C)C(=O)NCc1ccc(F)cc1
• InChI: InChI=1S/C29H33FN6O3/c1-29(28(39)32-17-20-8-10-23(30)11-9-20)19-36-25(27(38)34(29)2)16-24(33-36)26(37)31-13-5-14-35-15-12-21-6-3-4-7-22(21)18-35/h3-4,6-11,16H,5,12-15,17-19H2,1-2H3,(H,31,37)(H,32,39)
• InChIKey: BNJSBDDZHHZLLU-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 99.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?

The IUPAC name of 2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide (CID 46278970) is 2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide.

What is the SMILES notation for 2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?

The canonical SMILES for 2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide is CN1C(=O)c2cc(C(=O)NCCCN3CCc4ccccc4C3)nn2CC1(C)C(=O)NCc1ccc(F)cc1.

What is the InChIKey of 2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?

The InChIKey is BNJSBDDZHHZLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O3/c1-29(28(39)32-17-20-8-10-23(30)11-9-20)19-36-25(27(38)34(29)2)16-24(33-36)26(37)31-13-5-14-35-15-12-21-6-3-4-7-22(21)18-35/h3-4,6-11,16H,5,12-15,17-19H2,1-2H3,(H,31,37)(H,32,39).

What are the key properties of 2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?

2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide has a molecular weight of 532.62 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide is sourced from PubChem (CID 46278970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).