6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-methyl-4-oxo-N-[(2R)-4-phenylbutan-2-yl]quinoline-3-carboxamide

C28H35N3O4S — CID 98463328

IUPAC6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-methyl-4-oxo-N-[(2R)-4-phenylbutan-2-yl]quinoline-3-carboxamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)c(=O)c(C(=O)N[C@H](C)CCc2ccccc2)cn3C)C1
InChIInChI=1S/C28H35N3O4S/c1-19-14-20(2)17-31(16-19)36(34,35)23-12-13-26-24(15-23)27(32)25(18-30(26)4)28(33)29-21(3)10-11-22-8-6-5-7-9-22/h5-9,12-13,15,18-21H,10-11,14,16-17H2,1-4H3,(H,29,33)/t19-,20+,21-/m1/s1
InChIKeyMBRDBTLMHBISTI-QHAWAJNXSA-N
MW509.67 g/mol
LogP3.96
Rot. Bonds7

About 6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-methyl-4-oxo-N-[(2R)-4-phenylbutan-2-yl]quinoline-3-carboxamide

6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-methyl-4-oxo-N-[(2R)-4-phenylbutan-2-yl]quinoline-3-carboxamide (PubChem CID 98463328) has the molecular formula C28H35N3O4S and a molecular weight of 509.67 g/mol. Its IUPAC name is 6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-methyl-4-oxo-N-[(2R)-4-phenylbutan-2-yl]quinoline-3-carboxamide.

Molecular Properties

Compound Name6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-methyl-4-oxo-N-[(2R)-4-phenylbutan-2-yl]quinoline-3-carboxamide
PubChem CID98463328
Molecular FormulaC28H35N3O4S
Molecular Weight509.67 g/mol
Exact Mass509.23
IUPAC Name6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-methyl-4-oxo-N-[(2R)-4-phenylbutan-2-yl]quinoline-3-carboxamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)c(=O)c(C(=O)N[C@H](C)CCc2ccccc2)cn3C)C1
InChIInChI=1S/C28H35N3O4S/c1-19-14-20(2)17-31(16-19)36(34,35)23-12-13-26-24(15-23)27(32)25(18-30(26)4)28(33)29-21(3)10-11-22-8-6-5-7-9-22/h5-9,12-13,15,18-21H,10-11,14,16-17H2,1-4H3,(H,29,33)/t19-,20+,21-/m1/s1
InChIKeyMBRDBTLMHBISTI-QHAWAJNXSA-N
XLogP3.96
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.67
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-fluoro-1-methyl-4-oxo-N-[(2R)-4-phenylbutan-2-yl]quinoline-3-carboxamide
CID 30133417
5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1-benzofuran-2-carboxamide
CID 98460285
N-benzyl-6-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-ethyl-4-oxoquinoline-3-carboxamide
CID 20859368
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 3237700
6-(3-methylpiperidin-1-yl)sulfonyl-2-oxo-N-(4-phenylbutan-2-yl)-1H-quinoline-4-carboxamide
CID 6624382
6-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-N-(4-phenylbutan-2-yl)-1H-quinoline-4-carboxamide
CID 15999451
2-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-(4-phenylbutan-2-yl)benzamide
CID 43882575
2-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 28590537
2-methyl-5-(4-methylpiperazin-1-yl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 99968948
6-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-oxo-N-(2-phenylethyl)-1H-quinoline-3-carboxamide
CID 23795791
5-(azepan-1-ylsulfonyl)-2-chloro-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 92882514
2-[6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 98464950

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-methyl-4-oxo-N-[(2R)-4-phenylbutan-2-yl]quinoline-3-carboxamide?
The IUPAC name of 6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-methyl-4-oxo-N-[(2R)-4-phenylbutan-2-yl]quinoline-3-carboxamide (CID 98463328) is 6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-methyl-4-oxo-N-[(2R)-4-phenylbutan-2-yl]quinoline-3-carboxamide.
What is the SMILES notation for 6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-methyl-4-oxo-N-[(2R)-4-phenylbutan-2-yl]quinoline-3-carboxamide?
The canonical SMILES for 6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-methyl-4-oxo-N-[(2R)-4-phenylbutan-2-yl]quinoline-3-carboxamide is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)c(=O)c(C(=O)N[C@H](C)CCc2ccccc2)cn3C)C1.
What is the InChIKey of 6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-methyl-4-oxo-N-[(2R)-4-phenylbutan-2-yl]quinoline-3-carboxamide?
The InChIKey is MBRDBTLMHBISTI-QHAWAJNXSA-N. The full InChI is InChI=1S/C28H35N3O4S/c1-19-14-20(2)17-31(16-19)36(34,35)23-12-13-26-24(15-23)27(32)25(18-30(26)4)28(33)29-21(3)10-11-22-8-6-5-7-9-22/h5-9,12-13,15,18-21H,10-11,14,16-17H2,1-4H3,(H,29,33)/t19-,20+,21-/m1/s1.
What are the key properties of 6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-methyl-4-oxo-N-[(2R)-4-phenylbutan-2-yl]quinoline-3-carboxamide?
6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-methyl-4-oxo-N-[(2R)-4-phenylbutan-2-yl]quinoline-3-carboxamide has a molecular weight of 509.67 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-methyl-4-oxo-N-[(2R)-4-phenylbutan-2-yl]quinoline-3-carboxamide is sourced from PubChem (CID 98463328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).