4-[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid

C24H29N3O5S — CID 18536488

IUPAC4-[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid
SMILESCC(=O)N1CCc2ccc(S(=O)(=O)CCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1
InChIInChI=1S/C24H29N3O5S/c1-18(28)27-12-6-19-2-3-22(16-20(19)17-27)33(31,32)15-9-24(23(29)30)7-13-26(14-8-24)21-4-10-25-11-5-21/h2-5,10-11,16H,6-9,12-15,17H2,1H3,(H,29,30)
InChIKeyXZIJGGOVKKAKRJ-UHFFFAOYSA-N
MW471.58 g/mol
LogP2.52
Rot. Bonds6

About 4-[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid

4-[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid (PubChem CID 18536488) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is 4-[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid
PubChem CID18536488
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name4-[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid
SMILESCC(=O)N1CCc2ccc(S(=O)(=O)CCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1
InChIInChI=1S/C24H29N3O5S/c1-18(28)27-12-6-19-2-3-22(16-20(19)17-27)33(31,32)15-9-24(23(29)30)7-13-26(14-8-24)21-4-10-25-11-5-21/h2-5,10-11,16H,6-9,12-15,17H2,1H3,(H,29,30)
InChIKeyXZIJGGOVKKAKRJ-UHFFFAOYSA-N
XLogP2.52
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid?
The IUPAC name of 4-[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid (CID 18536488) is 4-[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid.
What is the SMILES notation for 4-[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid?
The canonical SMILES for 4-[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid is CC(=O)N1CCc2ccc(S(=O)(=O)CCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1.
What is the InChIKey of 4-[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid?
The InChIKey is XZIJGGOVKKAKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-18(28)27-12-6-19-2-3-22(16-20(19)17-27)33(31,32)15-9-24(23(29)30)7-13-26(14-8-24)21-4-10-25-11-5-21/h2-5,10-11,16H,6-9,12-15,17H2,1H3,(H,29,30).
What are the key properties of 4-[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid?
4-[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid has a molecular weight of 471.58 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid is sourced from PubChem (CID 18536488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).