2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-quinoxalin-2-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

C27H32N8O — CID 172636960

About 2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-quinoxalin-2-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-quinoxalin-2-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 172636960) has the molecular formula C27H32N8O and a molecular weight of 484.61 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-quinoxalin-2-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-quinoxalin-2-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
• PubChem CID: 172636960
• Molecular Formula: C27H32N8O
• Molecular Weight: 484.61 g/mol
• Exact Mass: 484.27
• IUPAC Name: 2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-quinoxalin-2-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
• SMILES: CC[C@H]1CN([C@H](C)c2cnc3ccccc3n2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
• InChI: InChI=1S/C27H32N8O/c1-5-19-16-35(24-13-26(36)32(4)25-17-33(12-11-28)31-27(24)25)20(6-2)15-34(19)18(3)23-14-29-21-9-7-8-10-22(21)30-23/h7-10,13-14,17-20H,5-6,12,15-16H2,1-4H3/t18-,19-,20+/m1/s1
• InChIKey: AMMKAFDJXHMMHK-AQNXPRMDSA-N
• XLogP: 3.64
• TPSA: 95.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.61
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-quinoxalin-2-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?

The IUPAC name of 2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-quinoxalin-2-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 172636960) is 2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-quinoxalin-2-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

What is the SMILES notation for 2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-quinoxalin-2-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?

The canonical SMILES for 2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-quinoxalin-2-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC[C@H]1CN([C@H](C)c2cnc3ccccc3n2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12.

What is the InChIKey of 2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-quinoxalin-2-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?

The InChIKey is AMMKAFDJXHMMHK-AQNXPRMDSA-N. The full InChI is InChI=1S/C27H32N8O/c1-5-19-16-35(24-13-26(36)32(4)25-17-33(12-11-28)31-27(24)25)20(6-2)15-34(19)18(3)23-14-29-21-9-7-8-10-22(21)30-23/h7-10,13-14,17-20H,5-6,12,15-16H2,1-4H3/t18-,19-,20+/m1/s1.

What are the key properties of 2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-quinoxalin-2-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?

2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-quinoxalin-2-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 484.61 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-quinoxalin-2-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 172636960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).