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

C24H31N5O — CID 159636669

IUPAC8-[(1S,3S,5R)-3-methyl-5-[3-(4-methylpiperazin-1-yl)-2-oxopropyl]cyclohexyl]quinoxaline-5-carbonitrile
SMILESC[C@H]1C[C@@H](CC(=O)CN2CCN(C)CC2)C[C@@H](c2ccc(C#N)c3nccnc23)C1
InChIInChI=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
InChIKeyMPVIDMYVHQVHPW-NSHGMRRFSA-N
MW405.55 g/mol
LogP3.23
Rot. Bonds5

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 Name8-[(1S,3S,5R)-3-methyl-5-[3-(4-methylpiperazin-1-yl)-2-oxopropyl]cyclohexyl]quinoxaline-5-carbonitrile
PubChem CID159636669
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name8-[(1S,3S,5R)-3-methyl-5-[3-(4-methylpiperazin-1-yl)-2-oxopropyl]cyclohexyl]quinoxaline-5-carbonitrile
SMILESC[C@H]1C[C@@H](CC(=O)CN2CCN(C)CC2)C[C@@H](c2ccc(C#N)c3nccnc23)C1
InChIInChI=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
InChIKeyMPVIDMYVHQVHPW-NSHGMRRFSA-N
XLogP3.23
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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).