1-[1-butan-2-yl-3-(7-methyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C21H29N5O — CID 176983856

About 1-[1-butan-2-yl-3-(7-methyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-butan-2-yl-3-(7-methyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 176983856) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-[1-butan-2-yl-3-(7-methyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-butan-2-yl-3-(7-methyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 176983856
• Molecular Formula: C21H29N5O
• Molecular Weight: 367.50 g/mol
• Exact Mass: 367.24
• IUPAC Name: 1-[1-butan-2-yl-3-(7-methyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CCC(C)n1nc(N2CCCc3cnc(C)cc32)c2c1CCN(C(C)=O)C2
• InChI: InChI=1S/C21H29N5O/c1-5-15(3)26-19-8-10-24(16(4)27)13-18(19)21(23-26)25-9-6-7-17-12-22-14(2)11-20(17)25/h11-12,15H,5-10,13H2,1-4H3
• InChIKey: YBZVYHSZEGQISB-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 54.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.50
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-butan-2-yl-3-(7-methyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[1-butan-2-yl-3-(7-methyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 176983856) is 1-[1-butan-2-yl-3-(7-methyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[1-butan-2-yl-3-(7-methyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[1-butan-2-yl-3-(7-methyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CCC(C)n1nc(N2CCCc3cnc(C)cc32)c2c1CCN(C(C)=O)C2.

What is the InChIKey of 1-[1-butan-2-yl-3-(7-methyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is YBZVYHSZEGQISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-5-15(3)26-19-8-10-24(16(4)27)13-18(19)21(23-26)25-9-6-7-17-12-22-14(2)11-20(17)25/h11-12,15H,5-10,13H2,1-4H3.

What are the key properties of 1-[1-butan-2-yl-3-(7-methyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[1-butan-2-yl-3-(7-methyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 367.50 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-butan-2-yl-3-(7-methyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 176983856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).