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

C30H37N5O3SSn — CID 171561032

IUPAC1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(4-trimethylstannylphenyl)piperidine-4-carbonitrile
SMILESCS(=O)(=O)N1CCN(C(=O)c2cnc3ccccc3c2N2CCC(C#N)(c3ccc([Sn](C)(C)C)cc3)CC2)CC1
InChIInChI=1S/C27H28N5O3S.3CH3.Sn/c1-36(34,35)32-17-15-31(16-18-32)26(33)23-19-29-24-10-6-5-9-22(24)25(23)30-13-11-27(20-28,12-14-30)21-7-3-2-4-8-21;;;;/h3-10,19H,11-18H2,1H3;3*1H3;
InChIKeyUWMVKIQXOXEXEQ-UHFFFAOYSA-N
MW666.44 g/mol
LogP3.56
Rot. Bonds5

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

1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(4-trimethylstannylphenyl)piperidine-4-carbonitrile (PubChem CID 171561032) has the molecular formula C30H37N5O3SSn and a molecular weight of 666.44 g/mol. Its IUPAC name is 1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(4-trimethylstannylphenyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(4-trimethylstannylphenyl)piperidine-4-carbonitrile
PubChem CID171561032
Molecular FormulaC30H37N5O3SSn
Molecular Weight666.44 g/mol
Exact Mass667.16
IUPAC Name1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(4-trimethylstannylphenyl)piperidine-4-carbonitrile
SMILESCS(=O)(=O)N1CCN(C(=O)c2cnc3ccccc3c2N2CCC(C#N)(c3ccc([Sn](C)(C)C)cc3)CC2)CC1
InChIInChI=1S/C27H28N5O3S.3CH3.Sn/c1-36(34,35)32-17-15-31(16-18-32)26(33)23-19-29-24-10-6-5-9-22(24)25(23)30-13-11-27(20-28,12-14-30)21-7-3-2-4-8-21;;;;/h3-10,19H,11-18H2,1H3;3*1H3;
InChIKeyUWMVKIQXOXEXEQ-UHFFFAOYSA-N
XLogP3.56
TPSA97.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(4-trimethylstannylphenyl)piperidine-4-carbonitrile with MolForge

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Related Compounds

4-methyl-1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile
CID 150013898
4-methyl-1-[5-(4-methylsulfonylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile
CID 142581406
1-[4-[6-ethenyl-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile
CID 174243811
1-[4-[6-(4-methylsulfonylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]phenyl]cyclopropane-1-carbonitrile
CID 142581379
1-[6-fluoro-3-(piperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbonitrile
CID 142581187
[6,7-difluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 160790904
[6-fluoro-4-[4-(2-hydroxyethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 155092572
1-methylsulfonyl-4-phenylpiperidine-4-carbonitrile
CID 110711565
[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-difluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 142581550
4-[4-(4-cyano-4-methylpiperidin-1-yl)-6-fluoroquinoline-3-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 142581619
[4-(4-benzylpiperidin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 151062239
1-[6-fluoro-3-(4-methylsulfonylpiperidine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile
CID 142581596

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(4-trimethylstannylphenyl)piperidine-4-carbonitrile?
The IUPAC name of 1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(4-trimethylstannylphenyl)piperidine-4-carbonitrile (CID 171561032) is 1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(4-trimethylstannylphenyl)piperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(4-trimethylstannylphenyl)piperidine-4-carbonitrile?
The canonical SMILES for 1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(4-trimethylstannylphenyl)piperidine-4-carbonitrile is CS(=O)(=O)N1CCN(C(=O)c2cnc3ccccc3c2N2CCC(C#N)(c3ccc([Sn](C)(C)C)cc3)CC2)CC1.
What is the InChIKey of 1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(4-trimethylstannylphenyl)piperidine-4-carbonitrile?
The InChIKey is UWMVKIQXOXEXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N5O3S.3CH3.Sn/c1-36(34,35)32-17-15-31(16-18-32)26(33)23-19-29-24-10-6-5-9-22(24)25(23)30-13-11-27(20-28,12-14-30)21-7-3-2-4-8-21;;;;/h3-10,19H,11-18H2,1H3;3*1H3;.
What are the key properties of 1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(4-trimethylstannylphenyl)piperidine-4-carbonitrile?
1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(4-trimethylstannylphenyl)piperidine-4-carbonitrile has a molecular weight of 666.44 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(4-trimethylstannylphenyl)piperidine-4-carbonitrile is sourced from PubChem (CID 171561032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).