4-[1,3-dimethyl-2-oxo-7-(2-piperidin-4-ylethoxy)quinolin-5-yl]-1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile

C32H37N7O2 — CID 176986611

About 4-[1,3-dimethyl-2-oxo-7-(2-piperidin-4-ylethoxy)quinolin-5-yl]-1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile

4-[1,3-dimethyl-2-oxo-7-(2-piperidin-4-ylethoxy)quinolin-5-yl]-1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile (PubChem CID 176986611) has the molecular formula C32H37N7O2 and a molecular weight of 551.70 g/mol. Its IUPAC name is 4-[1,3-dimethyl-2-oxo-7-(2-piperidin-4-ylethoxy)quinolin-5-yl]-1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile.

Molecular Properties

• Compound Name: 4-[1,3-dimethyl-2-oxo-7-(2-piperidin-4-ylethoxy)quinolin-5-yl]-1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile
• PubChem CID: 176986611
• Molecular Formula: C32H37N7O2
• Molecular Weight: 551.70 g/mol
• Exact Mass: 551.30
• IUPAC Name: 4-[1,3-dimethyl-2-oxo-7-(2-piperidin-4-ylethoxy)quinolin-5-yl]-1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile
• SMILES: Cc1cc2c(N3CCN(C)c4cc(-c5cnn(C)c5)c(C#N)cc43)cc(OCCC3CCNCC3)cc2n(C)c1=O
• InChI: InChI=1S/C32H37N7O2/c1-21-13-27-28(38(4)32(21)40)15-25(41-12-7-22-5-8-34-9-6-22)16-29(27)39-11-10-36(2)30-17-26(23(18-33)14-31(30)39)24-19-35-37(3)20-24/h13-17,19-20,22,34H,5-12H2,1-4H3
• InChIKey: HOMGRVLDHAPNQX-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 91.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.70
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-dimethyl-2-oxo-7-(2-piperidin-4-ylethoxy)quinolin-5-yl]-1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile?

The IUPAC name of 4-[1,3-dimethyl-2-oxo-7-(2-piperidin-4-ylethoxy)quinolin-5-yl]-1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile (CID 176986611) is 4-[1,3-dimethyl-2-oxo-7-(2-piperidin-4-ylethoxy)quinolin-5-yl]-1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile.

What is the SMILES notation for 4-[1,3-dimethyl-2-oxo-7-(2-piperidin-4-ylethoxy)quinolin-5-yl]-1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile?

The canonical SMILES for 4-[1,3-dimethyl-2-oxo-7-(2-piperidin-4-ylethoxy)quinolin-5-yl]-1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile is Cc1cc2c(N3CCN(C)c4cc(-c5cnn(C)c5)c(C#N)cc43)cc(OCCC3CCNCC3)cc2n(C)c1=O.

What is the InChIKey of 4-[1,3-dimethyl-2-oxo-7-(2-piperidin-4-ylethoxy)quinolin-5-yl]-1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile?

The InChIKey is HOMGRVLDHAPNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O2/c1-21-13-27-28(38(4)32(21)40)15-25(41-12-7-22-5-8-34-9-6-22)16-29(27)39-11-10-36(2)30-17-26(23(18-33)14-31(30)39)24-19-35-37(3)20-24/h13-17,19-20,22,34H,5-12H2,1-4H3.

What are the key properties of 4-[1,3-dimethyl-2-oxo-7-(2-piperidin-4-ylethoxy)quinolin-5-yl]-1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile?

4-[1,3-dimethyl-2-oxo-7-(2-piperidin-4-ylethoxy)quinolin-5-yl]-1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile has a molecular weight of 551.70 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,3-dimethyl-2-oxo-7-(2-piperidin-4-ylethoxy)quinolin-5-yl]-1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile is sourced from PubChem (CID 176986611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).