(3S)-1-tert-butyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-oxopyrrolidine-3-carboxamide

C19H27N3O4S — CID 92612262

IUPAC(3S)-1-tert-butyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)N1C[C@@H](C(=O)Nc2ccc3c(c2)N(S(C)(=O)=O)CCC3)CC1=O
InChIInChI=1S/C19H27N3O4S/c1-19(2,3)21-12-14(10-17(21)23)18(24)20-15-8-7-13-6-5-9-22(16(13)11-15)27(4,25)26/h7-8,11,14H,5-6,9-10,12H2,1-4H3,(H,20,24)/t14-/m0/s1
InChIKeyYNODEGWEHFJUIP-AWEZNQCLSA-N
MW393.51 g/mol
LogP1.98
Rot. Bonds3

About (3S)-1-tert-butyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-oxopyrrolidine-3-carboxamide

(3S)-1-tert-butyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 92612262) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is (3S)-1-tert-butyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-tert-butyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID92612262
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Name(3S)-1-tert-butyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)N1C[C@@H](C(=O)Nc2ccc3c(c2)N(S(C)(=O)=O)CCC3)CC1=O
InChIInChI=1S/C19H27N3O4S/c1-19(2,3)21-12-14(10-17(21)23)18(24)20-15-8-7-13-6-5-9-22(16(13)11-15)27(4,25)26/h7-8,11,14H,5-6,9-10,12H2,1-4H3,(H,20,24)/t14-/m0/s1
InChIKeyYNODEGWEHFJUIP-AWEZNQCLSA-N
XLogP1.98
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(4-chlorophenyl)-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-oxopyrrolidine-3-carboxamide
CID 51896458
1-tert-butyl-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17081152
1-tert-butyl-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 6497362
(2S)-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)pyrrolidine-2-carboxamide
CID 22689965
(3R)-1-tert-butyl-N-[4-methyl-3-(propan-2-ylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 92613386
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)piperidine-4-carboxamide
CID 22690154
(3S)-N-(4-bromophenyl)-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
CID 9352311
2-cyclopropyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)propanamide
CID 110622787
1-tert-butyl-5-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 108762046
methyl N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)carbamate
CID 7658093
(3S)-N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
CID 7438332
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)furan-2-carboxamide
CID 7517878

Frequently Asked Questions

What is the IUPAC name of (3S)-1-tert-butyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-tert-butyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-oxopyrrolidine-3-carboxamide (CID 92612262) is (3S)-1-tert-butyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-tert-butyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-tert-butyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-oxopyrrolidine-3-carboxamide is CC(C)(C)N1C[C@@H](C(=O)Nc2ccc3c(c2)N(S(C)(=O)=O)CCC3)CC1=O.
What is the InChIKey of (3S)-1-tert-butyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YNODEGWEHFJUIP-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-19(2,3)21-12-14(10-17(21)23)18(24)20-15-8-7-13-6-5-9-22(16(13)11-15)27(4,25)26/h7-8,11,14H,5-6,9-10,12H2,1-4H3,(H,20,24)/t14-/m0/s1.
What are the key properties of (3S)-1-tert-butyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-oxopyrrolidine-3-carboxamide?
(3S)-1-tert-butyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 393.51 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-tert-butyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 92612262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).