2-(1-ethylsulfonylpiperidine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C18H24N2O5S — CID 119212681

IUPAC2-(1-ethylsulfonylpiperidine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCCS(=O)(=O)N1CCCC(C(=O)N2CCc3ccccc3C2C(=O)O)C1
InChIInChI=1S/C18H24N2O5S/c1-2-26(24,25)19-10-5-7-14(12-19)17(21)20-11-9-13-6-3-4-8-15(13)16(20)18(22)23/h3-4,6,8,14,16H,2,5,7,9-12H2,1H3,(H,22,23)
InChIKeyAHCUVHLIVLULGZ-UHFFFAOYSA-N
MW380.47 g/mol
LogP1.26
Rot. Bonds4

About 2-(1-ethylsulfonylpiperidine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-(1-ethylsulfonylpiperidine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 119212681) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-(1-ethylsulfonylpiperidine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-(1-ethylsulfonylpiperidine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID119212681
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name2-(1-ethylsulfonylpiperidine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCCS(=O)(=O)N1CCCC(C(=O)N2CCc3ccccc3C2C(=O)O)C1
InChIInChI=1S/C18H24N2O5S/c1-2-26(24,25)19-10-5-7-14(12-19)17(21)20-11-9-13-6-3-4-8-15(13)16(20)18(22)23/h3-4,6,8,14,16H,2,5,7,9-12H2,1H3,(H,22,23)
InChIKeyAHCUVHLIVLULGZ-UHFFFAOYSA-N
XLogP1.26
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212817
2-[(3S)-piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 81133703
2,3-dihydroindol-1-yl-[(3S)-1-propylsulfonylpiperidin-3-yl]methanone
CID 51943375
2-(cyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232405
1-(1-ethylsulfonylpiperidine-3-carbonyl)piperidine-2-carboxylic acid
CID 119137754
[(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 95118895
2-(tricyclo[3.2.1.02,4]octane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 75497707
2-[2-(cyclopentanecarbonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212952
(1-butylsulfonylpiperidin-3-yl)-(2,3-dihydroindol-1-yl)methanone
CID 6472541
2-(4-methylpyrrolidine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 63715839
1-benzylsulfonylpiperidine-3-carboxylic acid
CID 16773365
[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone
CID 126819210

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylsulfonylpiperidine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-(1-ethylsulfonylpiperidine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 119212681) is 2-(1-ethylsulfonylpiperidine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(1-ethylsulfonylpiperidine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(1-ethylsulfonylpiperidine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CCS(=O)(=O)N1CCCC(C(=O)N2CCc3ccccc3C2C(=O)O)C1.
What is the InChIKey of 2-(1-ethylsulfonylpiperidine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is AHCUVHLIVLULGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-2-26(24,25)19-10-5-7-14(12-19)17(21)20-11-9-13-6-3-4-8-15(13)16(20)18(22)23/h3-4,6,8,14,16H,2,5,7,9-12H2,1H3,(H,22,23).
What are the key properties of 2-(1-ethylsulfonylpiperidine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-(1-ethylsulfonylpiperidine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 380.47 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylsulfonylpiperidine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 119212681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).