N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-(3-cyanophenoxy)-1-oxobutan-2-yl]-2-amino-2-methylpropanamide

C29H34N6O4 — CID 118862896

About N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-(3-cyanophenoxy)-1-oxobutan-2-yl]-2-amino-2-methylpropanamide

N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-(3-cyanophenoxy)-1-oxobutan-2-yl]-2-amino-2-methylpropanamide (PubChem CID 118862896) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-(3-cyanophenoxy)-1-oxobutan-2-yl]-2-amino-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-(3-cyanophenoxy)-1-oxobutan-2-yl]-2-amino-2-methylpropanamide
• PubChem CID: 118862896
• Molecular Formula: C29H34N6O4
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.26
• IUPAC Name: N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-(3-cyanophenoxy)-1-oxobutan-2-yl]-2-amino-2-methylpropanamide
• SMILES: CN1N=C2CCN(C(=O)C(CCOc3cccc(C#N)c3)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O
• InChI: InChI=1S/C29H34N6O4/c1-28(2,31)26(37)32-23(13-15-39-22-11-7-10-21(16-22)18-30)25(36)35-14-12-24-29(19-35,27(38)34(3)33-24)17-20-8-5-4-6-9-20/h4-11,16,23H,12-15,17,19,31H2,1-3H3,(H,32,37)
• InChIKey: UGCZJJCWRQKVBB-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 141.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-(3-cyanophenoxy)-1-oxobutan-2-yl]-2-amino-2-methylpropanamide?

The IUPAC name of N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-(3-cyanophenoxy)-1-oxobutan-2-yl]-2-amino-2-methylpropanamide (CID 118862896) is N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-(3-cyanophenoxy)-1-oxobutan-2-yl]-2-amino-2-methylpropanamide.

What is the SMILES notation for N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-(3-cyanophenoxy)-1-oxobutan-2-yl]-2-amino-2-methylpropanamide?

The canonical SMILES for N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-(3-cyanophenoxy)-1-oxobutan-2-yl]-2-amino-2-methylpropanamide is CN1N=C2CCN(C(=O)C(CCOc3cccc(C#N)c3)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O.

What is the InChIKey of N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-(3-cyanophenoxy)-1-oxobutan-2-yl]-2-amino-2-methylpropanamide?

The InChIKey is UGCZJJCWRQKVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4/c1-28(2,31)26(37)32-23(13-15-39-22-11-7-10-21(16-22)18-30)25(36)35-14-12-24-29(19-35,27(38)34(3)33-24)17-20-8-5-4-6-9-20/h4-11,16,23H,12-15,17,19,31H2,1-3H3,(H,32,37).

What are the key properties of N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-(3-cyanophenoxy)-1-oxobutan-2-yl]-2-amino-2-methylpropanamide?

N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-(3-cyanophenoxy)-1-oxobutan-2-yl]-2-amino-2-methylpropanamide has a molecular weight of 530.63 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-(3-cyanophenoxy)-1-oxobutan-2-yl]-2-amino-2-methylpropanamide is sourced from PubChem (CID 118862896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).