benzyl-[6,7-dimethoxy-2-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid

C21H23F3N2O6S — CID 23283147

IUPACbenzyl-[6,7-dimethoxy-2-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
SMILESCOc1cc2c(cc1OC)N(S(=O)(=O)C(F)(F)F)C(C)CC2N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H23F3N2O6S/c1-13-9-16(25(20(27)28)12-14-7-5-4-6-8-14)15-10-18(31-2)19(32-3)11-17(15)26(13)33(29,30)21(22,23)24/h4-8,10-11,13,16H,9,12H2,1-3H3,(H,27,28)
InChIKeyOEACJQWESPNALM-UHFFFAOYSA-N
MW488.48 g/mol
LogP4.37
Rot. Bonds6

About benzyl-[6,7-dimethoxy-2-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid

benzyl-[6,7-dimethoxy-2-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid (PubChem CID 23283147) has the molecular formula C21H23F3N2O6S and a molecular weight of 488.48 g/mol. Its IUPAC name is benzyl-[6,7-dimethoxy-2-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[6,7-dimethoxy-2-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
PubChem CID23283147
Molecular FormulaC21H23F3N2O6S
Molecular Weight488.48 g/mol
Exact Mass488.12
IUPAC Namebenzyl-[6,7-dimethoxy-2-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
SMILESCOc1cc2c(cc1OC)N(S(=O)(=O)C(F)(F)F)C(C)CC2N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H23F3N2O6S/c1-13-9-16(25(20(27)28)12-14-7-5-4-6-8-14)15-10-18(31-2)19(32-3)11-17(15)26(13)33(29,30)21(22,23)24/h4-8,10-11,13,16H,9,12H2,1-3H3,(H,27,28)
InChIKeyOEACJQWESPNALM-UHFFFAOYSA-N
XLogP4.37
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[benzyl(trifluoromethylsulfonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57103854
methyl N-(1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
CID 54007344
methyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54057451
ethyl (2R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54555580
tert-butyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54495400
phenyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54283190
prop-2-enyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54360041
ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57035881
(2S,4S)-4-[benzyl(ethoxycarbonyl)amino]-2-ethyl-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 70250522
methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54093248
ethyl N-benzyl-N-[6,7-dimethoxy-2-methyl-1-(5-oxopenta-1,3-dienylcarbamoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 173218149
ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 91378149

Frequently Asked Questions

What is the IUPAC name of benzyl-[6,7-dimethoxy-2-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid?
The IUPAC name of benzyl-[6,7-dimethoxy-2-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid (CID 23283147) is benzyl-[6,7-dimethoxy-2-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid.
What is the SMILES notation for benzyl-[6,7-dimethoxy-2-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid?
The canonical SMILES for benzyl-[6,7-dimethoxy-2-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid is COc1cc2c(cc1OC)N(S(=O)(=O)C(F)(F)F)C(C)CC2N(Cc1ccccc1)C(=O)O.
What is the InChIKey of benzyl-[6,7-dimethoxy-2-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid?
The InChIKey is OEACJQWESPNALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O6S/c1-13-9-16(25(20(27)28)12-14-7-5-4-6-8-14)15-10-18(31-2)19(32-3)11-17(15)26(13)33(29,30)21(22,23)24/h4-8,10-11,13,16H,9,12H2,1-3H3,(H,27,28).
What are the key properties of benzyl-[6,7-dimethoxy-2-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid?
benzyl-[6,7-dimethoxy-2-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid has a molecular weight of 488.48 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[6,7-dimethoxy-2-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid is sourced from PubChem (CID 23283147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).