8-[(1S,3S,5R)-3-methyl-5-[3-(4-methylpiperazin-1-yl)-2-oxopropyl]cyclohexyl]quinoxaline-5-carbonitrile

C₂₄H₃₁N₅O — CID 159636669

About 8-[(1S,3S,5R)-3-methyl-5-[3-(4-methylpiperazin-1-yl)-2-oxopropyl]cyclohexyl]quinoxaline-5-carbonitrile

8-[(1S,3S,5R)-3-methyl-5-[3-(4-methylpiperazin-1-yl)-2-oxopropyl]cyclohexyl]quinoxaline-5-carbonitrile (PubChem CID 159636669) has the molecular formula C₂₄H₃₁N₅O and a molecular weight of 405.55 g/mol. Its IUPAC name is 8-[(1S,3S,5R)-3-methyl-5-[3-(4-methylpiperazin-1-yl)-2-oxopropyl]cyclohexyl]quinoxaline-5-carbonitrile.

Molecular Properties

• Compound Name: 8-[(1S,3S,5R)-3-methyl-5-[3-(4-methylpiperazin-1-yl)-2-oxopropyl]cyclohexyl]quinoxaline-5-carbonitrile
• PubChem CID: 159636669
• Molecular Formula: C₂₄H₃₁N₅O
• Molecular Weight: 405.55 g/mol
• Exact Mass: 405.25
• IUPAC Name: 8-[(1S,3S,5R)-3-methyl-5-[3-(4-methylpiperazin-1-yl)-2-oxopropyl]cyclohexyl]quinoxaline-5-carbonitrile
• SMILES: C[C@H]1C[C@@H](CC(=O)CN2CCN(C)CC2)C[C@@H](c2ccc(C#N)c3nccnc23)C1
• InChI: InChI=1S/C24H31N5O/c1-17-11-18(14-21(30)16-29-9-7-28(2)8-10-29)13-20(12-17)22-4-3-19(15-25)23-24(22)27-6-5-26-23/h3-6,17-18,20H,7-14,16H2,1-2H3/t17-,18+,20-/m0/s1
• InChIKey: MPVIDMYVHQVHPW-NSHGMRRFSA-N
• XLogP: 3.23
• TPSA: 73.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.55
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[(1S,3S,5R)-3-methyl-5-[3-(4-methylpiperazin-1-yl)-2-oxopropyl]cyclohexyl]quinoxaline-5-carbonitrile?

The IUPAC name of 8-[(1S,3S,5R)-3-methyl-5-[3-(4-methylpiperazin-1-yl)-2-oxopropyl]cyclohexyl]quinoxaline-5-carbonitrile (CID 159636669) is 8-[(1S,3S,5R)-3-methyl-5-[3-(4-methylpiperazin-1-yl)-2-oxopropyl]cyclohexyl]quinoxaline-5-carbonitrile.

What is the SMILES notation for 8-[(1S,3S,5R)-3-methyl-5-[3-(4-methylpiperazin-1-yl)-2-oxopropyl]cyclohexyl]quinoxaline-5-carbonitrile?

The canonical SMILES for 8-[(1S,3S,5R)-3-methyl-5-[3-(4-methylpiperazin-1-yl)-2-oxopropyl]cyclohexyl]quinoxaline-5-carbonitrile is C[C@H]1C[C@@H](CC(=O)CN2CCN(C)CC2)C[C@@H](c2ccc(C#N)c3nccnc23)C1.

What is the InChIKey of 8-[(1S,3S,5R)-3-methyl-5-[3-(4-methylpiperazin-1-yl)-2-oxopropyl]cyclohexyl]quinoxaline-5-carbonitrile?

The InChIKey is MPVIDMYVHQVHPW-NSHGMRRFSA-N. The full InChI is InChI=1S/C24H31N5O/c1-17-11-18(14-21(30)16-29-9-7-28(2)8-10-29)13-20(12-17)22-4-3-19(15-25)23-24(22)27-6-5-26-23/h3-6,17-18,20H,7-14,16H2,1-2H3/t17-,18+,20-/m0/s1.

What are the key properties of 8-[(1S,3S,5R)-3-methyl-5-[3-(4-methylpiperazin-1-yl)-2-oxopropyl]cyclohexyl]quinoxaline-5-carbonitrile?

8-[(1S,3S,5R)-3-methyl-5-[3-(4-methylpiperazin-1-yl)-2-oxopropyl]cyclohexyl]quinoxaline-5-carbonitrile has a molecular weight of 405.55 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1S,3S,5R)-3-methyl-5-[3-(4-methylpiperazin-1-yl)-2-oxopropyl]cyclohexyl]quinoxaline-5-carbonitrile is sourced from PubChem (CID 159636669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159636669 — identifiers, structure, computed properties (public domain)

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