4-[4-hydroxyimino-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid

C20H29N3O5S — CID 87490331

IUPAC4-[4-hydroxyimino-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)N1CCc2cc(C(CCCC3CCN(C(=O)O)CC3)=NO)ccc2C1
InChIInChI=1S/C20H29N3O5S/c1-29(27,28)23-12-9-16-13-17(5-6-18(16)14-23)19(21-26)4-2-3-15-7-10-22(11-8-15)20(24)25/h5-6,13,15,26H,2-4,7-12,14H2,1H3,(H,24,25)
InChIKeySSDBOWUYSBAQOJ-UHFFFAOYSA-N
MW423.54 g/mol
LogP2.74
Rot. Bonds6

About 4-[4-hydroxyimino-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid

4-[4-hydroxyimino-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid (PubChem CID 87490331) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is 4-[4-hydroxyimino-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-hydroxyimino-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid
PubChem CID87490331
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Name4-[4-hydroxyimino-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)N1CCc2cc(C(CCCC3CCN(C(=O)O)CC3)=NO)ccc2C1
InChIInChI=1S/C20H29N3O5S/c1-29(27,28)23-12-9-16-13-17(5-6-18(16)14-23)19(21-26)4-2-3-15-7-10-22(11-8-15)20(24)25/h5-6,13,15,26H,2-4,7-12,14H2,1H3,(H,24,25)
InChIKeySSDBOWUYSBAQOJ-UHFFFAOYSA-N
XLogP2.74
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxyimino-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-hydroxyimino-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid (CID 87490331) is 4-[4-hydroxyimino-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-hydroxyimino-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-hydroxyimino-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid is CS(=O)(=O)N1CCc2cc(C(CCCC3CCN(C(=O)O)CC3)=NO)ccc2C1.
What is the InChIKey of 4-[4-hydroxyimino-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid?
The InChIKey is SSDBOWUYSBAQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-29(27,28)23-12-9-16-13-17(5-6-18(16)14-23)19(21-26)4-2-3-15-7-10-22(11-8-15)20(24)25/h5-6,13,15,26H,2-4,7-12,14H2,1H3,(H,24,25).
What are the key properties of 4-[4-hydroxyimino-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid?
4-[4-hydroxyimino-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid has a molecular weight of 423.54 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxyimino-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 87490331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).