6-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoline-3-carbonitrile

C21H21N5O — CID 1454336

IUPAC6-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESCOc1ccc2nc(N3CCN(Cc4cccnc4)CC3)c(C#N)cc2c1
InChIInChI=1S/C21H21N5O/c1-27-19-4-5-20-17(12-19)11-18(13-22)21(24-20)26-9-7-25(8-10-26)15-16-3-2-6-23-14-16/h2-6,11-12,14H,7-10,15H2,1H3
InChIKeyLYWUITMMFGWQSA-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.83
Rot. Bonds4

About 6-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoline-3-carbonitrile

6-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 1454336) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 6-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoline-3-carbonitrile
PubChem CID1454336
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name6-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESCOc1ccc2nc(N3CCN(Cc4cccnc4)CC3)c(C#N)cc2c1
InChIInChI=1S/C21H21N5O/c1-27-19-4-5-20-17(12-19)11-18(13-22)21(24-20)26-9-7-25(8-10-26)15-16-3-2-6-23-14-16/h2-6,11-12,14H,7-10,15H2,1H3
InChIKeyLYWUITMMFGWQSA-UHFFFAOYSA-N
XLogP2.83
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-hydroxypiperidin-1-yl)-6-methoxyquinoline-3-carbonitrile
CID 650445
3-methyl-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoline
CID 166225630
1-[(3-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 17367073
1-(2,5-dimethoxyphenyl)sulfonyl-4-(pyridin-3-ylmethyl)piperazine
CID 51307414
7-methoxy-2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-1-yl]quinoline-3-carbonitrile
CID 648954
5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 133290515
5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 133369865
4-(3-cyano-6-methoxyquinolin-2-yl)-N-(oxan-4-yl)piperazine-1-carboxamide
CID 110632508
6-methoxy-3-methyl-2-(pyridin-3-ylmethylsulfanyl)quinoline
CID 856562
2-(4-benzylpiperazin-1-yl)-6-methoxy-1,3-benzothiazole
CID 90601897
2-(4-methoxyphenyl)-1-methyl-4-(pyridin-3-ylmethyl)piperazine
CID 110098244
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 38506453

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 6-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoline-3-carbonitrile (CID 1454336) is 6-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 6-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 6-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoline-3-carbonitrile is COc1ccc2nc(N3CCN(Cc4cccnc4)CC3)c(C#N)cc2c1.
What is the InChIKey of 6-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoline-3-carbonitrile?
The InChIKey is LYWUITMMFGWQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-27-19-4-5-20-17(12-19)11-18(13-22)21(24-20)26-9-7-25(8-10-26)15-16-3-2-6-23-14-16/h2-6,11-12,14H,7-10,15H2,1H3.
What are the key properties of 6-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoline-3-carbonitrile?
6-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 359.43 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 1454336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).