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

C31H35N5O4 — CID 118862719

About N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-naphthalen-1-yloxy-1-oxopropan-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)-3-naphthalen-1-yloxy-1-oxopropan-2-yl]-2-amino-2-methylpropanamide (PubChem CID 118862719) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 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)-3-naphthalen-1-yloxy-1-oxopropan-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)-3-naphthalen-1-yloxy-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
• PubChem CID: 118862719
• Molecular Formula: C31H35N5O4
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.27
• IUPAC Name: N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-naphthalen-1-yloxy-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
• SMILES: CN1N=C2CCN(C(=O)C(COc3cccc4ccccc34)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O
• InChI: InChI=1S/C31H35N5O4/c1-30(2,32)28(38)33-24(19-40-25-15-9-13-22-12-7-8-14-23(22)25)27(37)36-17-16-26-31(20-36,29(39)35(3)34-26)18-21-10-5-4-6-11-21/h4-15,24H,16-20,32H2,1-3H3,(H,33,38)
• InChIKey: ICLSWAQWMVIXSY-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 117.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-3-naphthalen-1-yloxy-1-oxopropan-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)-3-naphthalen-1-yloxy-1-oxopropan-2-yl]-2-amino-2-methylpropanamide (CID 118862719) is N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-naphthalen-1-yloxy-1-oxopropan-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)-3-naphthalen-1-yloxy-1-oxopropan-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)-3-naphthalen-1-yloxy-1-oxopropan-2-yl]-2-amino-2-methylpropanamide is CN1N=C2CCN(C(=O)C(COc3cccc4ccccc34)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)-3-naphthalen-1-yloxy-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?

The InChIKey is ICLSWAQWMVIXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-30(2,32)28(38)33-24(19-40-25-15-9-13-22-12-7-8-14-23(22)25)27(37)36-17-16-26-31(20-36,29(39)35(3)34-26)18-21-10-5-4-6-11-21/h4-15,24H,16-20,32H2,1-3H3,(H,33,38).

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)-3-naphthalen-1-yloxy-1-oxopropan-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)-3-naphthalen-1-yloxy-1-oxopropan-2-yl]-2-amino-2-methylpropanamide has a molecular weight of 541.65 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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)-3-naphthalen-1-yloxy-1-oxopropan-2-yl]-2-amino-2-methylpropanamide is sourced from PubChem (CID 118862719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).