2-[2-[(3,4-dimethylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile

C22H29N5O — CID 118026237

IUPAC2-[2-[(3,4-dimethylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
SMILESCC1CN(c2ccc3cccc(C#N)c3n2)CC(CN2CCN(C)C(C)C2)O1
InChIInChI=1S/C22H29N5O/c1-16-12-26(10-9-25(16)3)14-20-15-27(13-17(2)28-20)21-8-7-18-5-4-6-19(11-23)22(18)24-21/h4-8,16-17,20H,9-10,12-15H2,1-3H3
InChIKeyOHLWMMWFZIZICD-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.34
Rot. Bonds3

About 2-[2-[(3,4-dimethylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile

2-[2-[(3,4-dimethylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (PubChem CID 118026237) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-[2-[(3,4-dimethylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name2-[2-[(3,4-dimethylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
PubChem CID118026237
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name2-[2-[(3,4-dimethylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
SMILESCC1CN(c2ccc3cccc(C#N)c3n2)CC(CN2CCN(C)C(C)C2)O1
InChIInChI=1S/C22H29N5O/c1-16-12-26(10-9-25(16)3)14-20-15-27(13-17(2)28-20)21-8-7-18-5-4-6-19(11-23)22(18)24-21/h4-8,16-17,20H,9-10,12-15H2,1-3H3
InChIKeyOHLWMMWFZIZICD-UHFFFAOYSA-N
XLogP2.34
TPSA55.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-dimethylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The IUPAC name of 2-[2-[(3,4-dimethylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (CID 118026237) is 2-[2-[(3,4-dimethylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 2-[2-[(3,4-dimethylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The canonical SMILES for 2-[2-[(3,4-dimethylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is CC1CN(c2ccc3cccc(C#N)c3n2)CC(CN2CCN(C)C(C)C2)O1.
What is the InChIKey of 2-[2-[(3,4-dimethylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The InChIKey is OHLWMMWFZIZICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-16-12-26(10-9-25(16)3)14-20-15-27(13-17(2)28-20)21-8-7-18-5-4-6-19(11-23)22(18)24-21/h4-8,16-17,20H,9-10,12-15H2,1-3H3.
What are the key properties of 2-[2-[(3,4-dimethylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
2-[2-[(3,4-dimethylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile has a molecular weight of 379.51 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,4-dimethylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 118026237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).