ethane;1-[3-[6-(4-methylphenyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C30H39N5O2 — CID 176985988

About ethane;1-[3-[6-(4-methylphenyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

ethane;1-[3-[6-(4-methylphenyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 176985988) has the molecular formula C30H39N5O2 and a molecular weight of 501.68 g/mol. Its IUPAC name is ethane;1-[3-[6-(4-methylphenyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: ethane;1-[3-[6-(4-methylphenyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 176985988
• Molecular Formula: C30H39N5O2
• Molecular Weight: 501.68 g/mol
• Exact Mass: 501.31
• IUPAC Name: ethane;1-[3-[6-(4-methylphenyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC.CC(=O)N1CCc2c(c(N3CCCc4cc(-c5ccc(C)cc5)ncc43)nn2C2CCOCC2)C1
• InChI: InChI=1S/C28H33N5O2.C2H6/c1-19-5-7-21(8-6-19)25-16-22-4-3-12-32(27(22)17-29-25)28-24-18-31(20(2)34)13-9-26(24)33(30-28)23-10-14-35-15-11-23;1-2/h5-8,16-17,23H,3-4,9-15,18H2,1-2H3;1-2H3
• InChIKey: LPKWXQMSZAZKNY-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.68
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethane;1-[3-[6-(4-methylphenyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 176985988) is ethane;1-[3-[6-(4-methylphenyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

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

The canonical SMILES for ethane;1-[3-[6-(4-methylphenyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC.CC(=O)N1CCc2c(c(N3CCCc4cc(-c5ccc(C)cc5)ncc43)nn2C2CCOCC2)C1.

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

The InChIKey is LPKWXQMSZAZKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2.C2H6/c1-19-5-7-21(8-6-19)25-16-22-4-3-12-32(27(22)17-29-25)28-24-18-31(20(2)34)13-9-26(24)33(30-28)23-10-14-35-15-11-23;1-2/h5-8,16-17,23H,3-4,9-15,18H2,1-2H3;1-2H3.

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

ethane;1-[3-[6-(4-methylphenyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 501.68 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[3-[6-(4-methylphenyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 176985988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).