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

C29H35N5O4 — CID 90701880

About N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-4-aminopent-2-enamide

N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-4-aminopent-2-enamide (PubChem CID 90701880) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 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)-1-oxo-3-phenylmethoxypropan-2-yl]-4-aminopent-2-enamide.

Molecular Properties

• Compound Name: N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-4-aminopent-2-enamide
• PubChem CID: 90701880
• Molecular Formula: C29H35N5O4
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.27
• IUPAC Name: N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-4-aminopent-2-enamide
• SMILES: CC(N)C=CC(=O)NC(COCc1ccccc1)C(=O)N1CCC2=NN(C)C(=O)C2(Cc2ccccc2)C1
• InChI: InChI=1S/C29H35N5O4/c1-21(30)13-14-26(35)31-24(19-38-18-23-11-7-4-8-12-23)27(36)34-16-15-25-29(20-34,28(37)33(2)32-25)17-22-9-5-3-6-10-22/h3-14,21,24H,15-20,30H2,1-2H3,(H,31,35)
• InChIKey: QKWTXBAPQJLIFH-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 117.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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-oxo-3-phenylmethoxypropan-2-yl]-4-aminopent-2-enamide?

The IUPAC name of N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-4-aminopent-2-enamide (CID 90701880) is N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-4-aminopent-2-enamide.

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-oxo-3-phenylmethoxypropan-2-yl]-4-aminopent-2-enamide?

The canonical SMILES for N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-4-aminopent-2-enamide is CC(N)C=CC(=O)NC(COCc1ccccc1)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-oxo-3-phenylmethoxypropan-2-yl]-4-aminopent-2-enamide?

The InChIKey is QKWTXBAPQJLIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-21(30)13-14-26(35)31-24(19-38-18-23-11-7-4-8-12-23)27(36)34-16-15-25-29(20-34,28(37)33(2)32-25)17-22-9-5-3-6-10-22/h3-14,21,24H,15-20,30H2,1-2H3,(H,31,35).

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-oxo-3-phenylmethoxypropan-2-yl]-4-aminopent-2-enamide?

N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-4-aminopent-2-enamide has a molecular weight of 517.63 g/mol, XLogP of 1.88, 10 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)-1-oxo-3-phenylmethoxypropan-2-yl]-4-aminopent-2-enamide is sourced from PubChem (CID 90701880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).