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

C44H62N10O6 — CID 159639908

About N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-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)-1-oxobutan-2-yl]-2-amino-2-methylpropanamide (PubChem CID 159639908) has the molecular formula C44H62N10O6 and a molecular weight of 827.04 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)-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)-1-oxobutan-2-yl]-2-amino-2-methylpropanamide
• PubChem CID: 159639908
• Molecular Formula: C44H62N10O6
• Molecular Weight: 827.04 g/mol
• Exact Mass: 826.49
• IUPAC Name: N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxobutan-2-yl]-2-amino-2-methylpropanamide
• SMILES: CCC(NC(=O)C(C)(C)N)C(=O)N1CCC2=NN(C)C(=O)C2(Cc2ccccc2)C1.CCC(NC(=O)C(C)(C)N)C(=O)N1CCC2=NN(C)C(=O)C2(Cc2ccccc2)C1
• InChI: InChI=1S/2C22H31N5O3/c2*1-5-16(24-19(29)21(2,3)23)18(28)27-12-11-17-22(14-27,20(30)26(4)25-17)13-15-9-7-6-8-10-15/h2*6-10,16H,5,11-14,23H2,1-4H3,(H,24,29)
• InChIKey: MQFJEECIAGGHJR-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 216.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	827.04
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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)-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)-1-oxobutan-2-yl]-2-amino-2-methylpropanamide (CID 159639908) is N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-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)-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)-1-oxobutan-2-yl]-2-amino-2-methylpropanamide is CCC(NC(=O)C(C)(C)N)C(=O)N1CCC2=NN(C)C(=O)C2(Cc2ccccc2)C1.CCC(NC(=O)C(C)(C)N)C(=O)N1CCC2=NN(C)C(=O)C2(Cc2ccccc2)C1.

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

The InChIKey is MQFJEECIAGGHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H31N5O3/c2*1-5-16(24-19(29)21(2,3)23)18(28)27-12-11-17-22(14-27,20(30)26(4)25-17)13-15-9-7-6-8-10-15/h2*6-10,16H,5,11-14,23H2,1-4H3,(H,24,29).

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)-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)-1-oxobutan-2-yl]-2-amino-2-methylpropanamide has a molecular weight of 827.04 g/mol, XLogP of 1.82, 12 rotatable bonds, 4 hydrogen bond donors, and 10 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)-1-oxobutan-2-yl]-2-amino-2-methylpropanamide is sourced from PubChem (CID 159639908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).