N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methyl-N-(2-methylprop-2-enyl)imidazole-4-sulfonamide

C23H27N7O2S — CID 11363291

IUPACN-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methyl-N-(2-methylprop-2-enyl)imidazole-4-sulfonamide
SMILESC=C(C)CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C23H27N7O2S/c1-17(2)11-30(33(31,32)23-14-27(3)16-26-23)20-8-19-7-18(9-24)5-6-22(19)29(12-20)13-21-10-25-15-28(21)4/h5-7,10,14-16,20H,1,8,11-13H2,2-4H3
InChIKeyJNJBXYHGNTUTTK-UHFFFAOYSA-N
MW465.58 g/mol
LogP2.22
Rot. Bonds7

About N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methyl-N-(2-methylprop-2-enyl)imidazole-4-sulfonamide

N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methyl-N-(2-methylprop-2-enyl)imidazole-4-sulfonamide (PubChem CID 11363291) has the molecular formula C23H27N7O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methyl-N-(2-methylprop-2-enyl)imidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methyl-N-(2-methylprop-2-enyl)imidazole-4-sulfonamide
PubChem CID11363291
Molecular FormulaC23H27N7O2S
Molecular Weight465.58 g/mol
Exact Mass465.19
IUPAC NameN-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methyl-N-(2-methylprop-2-enyl)imidazole-4-sulfonamide
SMILESC=C(C)CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C23H27N7O2S/c1-17(2)11-30(33(31,32)23-14-27(3)16-26-23)20-8-19-7-18(9-24)5-6-22(19)29(12-20)13-21-10-25-15-28(21)4/h5-7,10,14-16,20H,1,8,11-13H2,2-4H3
InChIKeyJNJBXYHGNTUTTK-UHFFFAOYSA-N
XLogP2.22
TPSA100.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-pyridin-2-ylsulfonylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide
CID 17758541
N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-3-ylmethyl)pyridine-2-sulfonamide
CID 9806149
N-{2-[(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino]ethyl}-1-methyl-N-[(2-methylphenyl)methyl]-1H-imidazole-4-sulfonamide
CID 11191318
N-benzyl-N-{6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}-1-methyl-1H-imidazole-4-sulfonamide
CID 11237384
N-Benzyl-N-(2-{(4-Cyanophenyl)[(1-Methyl-1h-Imidazol-5-Yl)methyl]amino}ethyl)-1-Methyl-1h-Imidazole-4-Sulfonamide
CID 11294760
[[6-Cyano-1-(3-methyl-3H-imidazol-4-ylmethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-(1-methyl-1H-imidazole-4-sulfonyl)amino]-acetic Acid tert-Butyl Ester
CID 11364483
N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-pyridin-2-ylsulfonylamino]acetamide
CID 11409845
N-(2-bromoprop-2-en-1-yl)-N-{6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}-1-methyl-1H-imidazole-4-sulfonamide
CID 11478097
N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-pyridin-4-ylsulfonylamino]acetamide
CID 11214581
Sulfonamide 12o
CID 11226024
N-{2-[(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino]ethyl}-N-(cyclohexylmethyl)-1-methyl-1H-imidazole-4-sulfonamide
CID 11248965
N-{6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}-N-(pyridin-2-ylmethyl)pyridine-2-sulfonamide
CID 11271978

Frequently Asked Questions

What is the IUPAC name of N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methyl-N-(2-methylprop-2-enyl)imidazole-4-sulfonamide?
The IUPAC name of N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methyl-N-(2-methylprop-2-enyl)imidazole-4-sulfonamide (CID 11363291) is N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methyl-N-(2-methylprop-2-enyl)imidazole-4-sulfonamide.
What is the SMILES notation for N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methyl-N-(2-methylprop-2-enyl)imidazole-4-sulfonamide?
The canonical SMILES for N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methyl-N-(2-methylprop-2-enyl)imidazole-4-sulfonamide is C=C(C)CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1.
What is the InChIKey of N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methyl-N-(2-methylprop-2-enyl)imidazole-4-sulfonamide?
The InChIKey is JNJBXYHGNTUTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2S/c1-17(2)11-30(33(31,32)23-14-27(3)16-26-23)20-8-19-7-18(9-24)5-6-22(19)29(12-20)13-21-10-25-15-28(21)4/h5-7,10,14-16,20H,1,8,11-13H2,2-4H3.
What are the key properties of N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methyl-N-(2-methylprop-2-enyl)imidazole-4-sulfonamide?
N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methyl-N-(2-methylprop-2-enyl)imidazole-4-sulfonamide has a molecular weight of 465.58 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methyl-N-(2-methylprop-2-enyl)imidazole-4-sulfonamide is sourced from PubChem (CID 11363291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).