1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dihydro-2H-quinoline-6-carbonitrile

C22H30N6O2S — CID 118142703

IUPAC1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESCn1cncc1CN1CC(NCC2CCN(S(C)(=O)=O)CC2)Cc2cc(C#N)ccc21
InChIInChI=1S/C22H30N6O2S/c1-26-16-24-13-21(26)15-27-14-20(10-19-9-18(11-23)3-4-22(19)27)25-12-17-5-7-28(8-6-17)31(2,29)30/h3-4,9,13,16-17,20,25H,5-8,10,12,14-15H2,1-2H3
InChIKeyYWEPPSWKWNBLSE-UHFFFAOYSA-N
MW442.59 g/mol
LogP1.48
Rot. Bonds6

About 1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dihydro-2H-quinoline-6-carbonitrile

1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dihydro-2H-quinoline-6-carbonitrile (PubChem CID 118142703) has the molecular formula C22H30N6O2S and a molecular weight of 442.59 g/mol. Its IUPAC name is 1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dihydro-2H-quinoline-6-carbonitrile.

Molecular Properties

Compound Name1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dihydro-2H-quinoline-6-carbonitrile
PubChem CID118142703
Molecular FormulaC22H30N6O2S
Molecular Weight442.59 g/mol
Exact Mass442.22
IUPAC Name1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESCn1cncc1CN1CC(NCC2CCN(S(C)(=O)=O)CC2)Cc2cc(C#N)ccc21
InChIInChI=1S/C22H30N6O2S/c1-26-16-24-13-21(26)15-27-14-20(10-19-9-18(11-23)3-4-22(19)27)25-12-17-5-7-28(8-6-17)31(2,29)30/h3-4,9,13,16-17,20,25H,5-8,10,12,14-15H2,1-2H3
InChIKeyYWEPPSWKWNBLSE-UHFFFAOYSA-N
XLogP1.48
TPSA94.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonitrile
CID 118138114
N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 122622882
(3R)-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;trihydrochloride
CID 139823591
N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-(4-fluorophenyl)sulfonylamino]acetamide
CID 11272656
3-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-1-bicyclo[4.1.0]heptanyl]benzonitrile
CID 21025195
N-[(3S)-1-benzyl-6-cyano-3,4-dihydro-2H-quinolin-3-yl]piperidine-1-sulfonamide
CID 52932493
4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 119987403
N-[6-cyano-1-(1,3-thiazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]benzamide
CID 68580514
methyl 4-[[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate
CID 24777017
N-[1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]benzenesulfonamide
CID 66757324
N-[(3S)-1-benzyl-6-cyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide
CID 68580895
3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 18422607

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dihydro-2H-quinoline-6-carbonitrile?
The IUPAC name of 1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dihydro-2H-quinoline-6-carbonitrile (CID 118142703) is 1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dihydro-2H-quinoline-6-carbonitrile.
What is the SMILES notation for 1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dihydro-2H-quinoline-6-carbonitrile?
The canonical SMILES for 1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dihydro-2H-quinoline-6-carbonitrile is Cn1cncc1CN1CC(NCC2CCN(S(C)(=O)=O)CC2)Cc2cc(C#N)ccc21.
What is the InChIKey of 1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dihydro-2H-quinoline-6-carbonitrile?
The InChIKey is YWEPPSWKWNBLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2S/c1-26-16-24-13-21(26)15-27-14-20(10-19-9-18(11-23)3-4-22(19)27)25-12-17-5-7-28(8-6-17)31(2,29)30/h3-4,9,13,16-17,20,25H,5-8,10,12,14-15H2,1-2H3.
What are the key properties of 1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dihydro-2H-quinoline-6-carbonitrile?
1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dihydro-2H-quinoline-6-carbonitrile has a molecular weight of 442.59 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dihydro-2H-quinoline-6-carbonitrile is sourced from PubChem (CID 118142703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).