4-methyl-1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile

C22H27N5O3S — CID 150013898

IUPAC4-methyl-1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile
SMILESCC1(C#N)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccccc23)CC1
InChIInChI=1S/C22H27N5O3S/c1-22(16-23)7-9-25(10-8-22)20-17-5-3-4-6-19(17)24-15-18(20)21(28)26-11-13-27(14-12-26)31(2,29)30/h3-6,15H,7-14H2,1-2H3
InChIKeyDDVYFLSTMDFEFF-UHFFFAOYSA-N
MW441.56 g/mol
LogP2.08
Rot. Bonds3

About 4-methyl-1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile

4-methyl-1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile (PubChem CID 150013898) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 4-methyl-1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-methyl-1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile
PubChem CID150013898
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name4-methyl-1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile
SMILESCC1(C#N)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccccc23)CC1
InChIInChI=1S/C22H27N5O3S/c1-22(16-23)7-9-25(10-8-22)20-17-5-3-4-6-19(17)24-15-18(20)21(28)26-11-13-27(14-12-26)31(2,29)30/h3-6,15H,7-14H2,1-2H3
InChIKeyDDVYFLSTMDFEFF-UHFFFAOYSA-N
XLogP2.08
TPSA97.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(4-trimethylstannylphenyl)piperidine-4-carbonitrile
CID 171561032
4-methyl-1-[5-(4-methylsulfonylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile
CID 142581406
4-[4-(4-cyano-4-methylpiperidin-1-yl)-6-fluoroquinoline-3-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 142581619
1-[6-fluoro-3-(4-methylsulfonylpiperidine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile
CID 142581596
1-[6,7-difluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile
CID 174205260
[6-fluoro-4-[4-(2-hydroxyethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 155092572
1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile
CID 142581499
[6,7-difluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 160790904
1-[5-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]thieno[2,3-b]pyridin-4-yl]-4-methylpiperidine-4-carbonitrile
CID 142581573
[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-difluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 142581550
1-[5-(4-acetylpiperazine-1-carbonyl)-2,3-bis(ethenyl)-4-pyridinyl]-4-methylpiperidine-4-carbonitrile
CID 142581592
[4-(4-benzylpiperidin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 151062239

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile?
The IUPAC name of 4-methyl-1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile (CID 150013898) is 4-methyl-1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-methyl-1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile?
The canonical SMILES for 4-methyl-1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile is CC1(C#N)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccccc23)CC1.
What is the InChIKey of 4-methyl-1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile?
The InChIKey is DDVYFLSTMDFEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-22(16-23)7-9-25(10-8-22)20-17-5-3-4-6-19(17)24-15-18(20)21(28)26-11-13-27(14-12-26)31(2,29)30/h3-6,15H,7-14H2,1-2H3.
What are the key properties of 4-methyl-1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile?
4-methyl-1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile has a molecular weight of 441.56 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile is sourced from PubChem (CID 150013898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).