1-[(2S)-5-methoxy-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

C19H25N3O4S — CID 144846260

IUPAC1-[(2S)-5-methoxy-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCOc1c(-c2cnn(CCS(C)(=O)=O)c2)ccc2c1CC[C@H](C)N2C(C)=O
InChIInChI=1S/C19H25N3O4S/c1-13-5-6-17-18(22(13)14(2)23)8-7-16(19(17)26-3)15-11-20-21(12-15)9-10-27(4,24)25/h7-8,11-13H,5-6,9-10H2,1-4H3/t13-/m0/s1
InChIKeyWDQVNGKBTAMUSV-ZDUSSCGKSA-N
MW391.49 g/mol
LogP2.29
Rot. Bonds5

About 1-[(2S)-5-methoxy-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S)-5-methoxy-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 144846260) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 1-[(2S)-5-methoxy-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-5-methoxy-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID144846260
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name1-[(2S)-5-methoxy-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCOc1c(-c2cnn(CCS(C)(=O)=O)c2)ccc2c1CC[C@H](C)N2C(C)=O
InChIInChI=1S/C19H25N3O4S/c1-13-5-6-17-18(22(13)14(2)23)8-7-16(19(17)26-3)15-11-20-21(12-15)9-10-27(4,24)25/h7-8,11-13H,5-6,9-10H2,1-4H3/t13-/m0/s1
InChIKeyWDQVNGKBTAMUSV-ZDUSSCGKSA-N
XLogP2.29
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-5-methoxy-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-5-methoxy-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 144846260) is 1-[(2S)-5-methoxy-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-5-methoxy-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-5-methoxy-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is COc1c(-c2cnn(CCS(C)(=O)=O)c2)ccc2c1CC[C@H](C)N2C(C)=O.
What is the InChIKey of 1-[(2S)-5-methoxy-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is WDQVNGKBTAMUSV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-13-5-6-17-18(22(13)14(2)23)8-7-16(19(17)26-3)15-11-20-21(12-15)9-10-27(4,24)25/h7-8,11-13H,5-6,9-10H2,1-4H3/t13-/m0/s1.
What are the key properties of 1-[(2S)-5-methoxy-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S)-5-methoxy-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 391.49 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-5-methoxy-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 144846260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).