8-[(3S,5S)-3-[3-(1,4-dimethylpiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile

C25H33N5O — CID 161437203

IUPAC8-[(3S,5S)-3-[3-(1,4-dimethylpiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile
SMILESC[C@H]1C[C@@H](CC(=O)CC2(C)CCN(C)CC2)CN(c2ccc(C#N)c3nccnc23)C1
InChIInChI=1S/C25H33N5O/c1-18-12-19(13-21(31)14-25(2)6-10-29(3)11-7-25)17-30(16-18)22-5-4-20(15-26)23-24(22)28-9-8-27-23/h4-5,8-9,18-19H,6-7,10-14,16-17H2,1-3H3/t18-,19-/m0/s1
InChIKeyVYUMMAZHXGYFFN-OALUTQOASA-N
MW419.57 g/mol
LogP4.05
Rot. Bonds5

About 8-[(3S,5S)-3-[3-(1,4-dimethylpiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile

8-[(3S,5S)-3-[3-(1,4-dimethylpiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile (PubChem CID 161437203) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is 8-[(3S,5S)-3-[3-(1,4-dimethylpiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile.

Molecular Properties

Compound Name8-[(3S,5S)-3-[3-(1,4-dimethylpiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile
PubChem CID161437203
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC Name8-[(3S,5S)-3-[3-(1,4-dimethylpiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile
SMILESC[C@H]1C[C@@H](CC(=O)CC2(C)CCN(C)CC2)CN(c2ccc(C#N)c3nccnc23)C1
InChIInChI=1S/C25H33N5O/c1-18-12-19(13-21(31)14-25(2)6-10-29(3)11-7-25)17-30(16-18)22-5-4-20(15-26)23-24(22)28-9-8-27-23/h4-5,8-9,18-19H,6-7,10-14,16-17H2,1-3H3/t18-,19-/m0/s1
InChIKeyVYUMMAZHXGYFFN-OALUTQOASA-N
XLogP4.05
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(3S,5S)-3-[3-(1,4-dimethylpiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile?
The IUPAC name of 8-[(3S,5S)-3-[3-(1,4-dimethylpiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile (CID 161437203) is 8-[(3S,5S)-3-[3-(1,4-dimethylpiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile.
What is the SMILES notation for 8-[(3S,5S)-3-[3-(1,4-dimethylpiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile?
The canonical SMILES for 8-[(3S,5S)-3-[3-(1,4-dimethylpiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile is C[C@H]1C[C@@H](CC(=O)CC2(C)CCN(C)CC2)CN(c2ccc(C#N)c3nccnc23)C1.
What is the InChIKey of 8-[(3S,5S)-3-[3-(1,4-dimethylpiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile?
The InChIKey is VYUMMAZHXGYFFN-OALUTQOASA-N. The full InChI is InChI=1S/C25H33N5O/c1-18-12-19(13-21(31)14-25(2)6-10-29(3)11-7-25)17-30(16-18)22-5-4-20(15-26)23-24(22)28-9-8-27-23/h4-5,8-9,18-19H,6-7,10-14,16-17H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of 8-[(3S,5S)-3-[3-(1,4-dimethylpiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile?
8-[(3S,5S)-3-[3-(1,4-dimethylpiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile has a molecular weight of 419.57 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S,5S)-3-[3-(1,4-dimethylpiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile is sourced from PubChem (CID 161437203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).