4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylmethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid

C22H27N5O4S — CID 11478099

IUPAC4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylmethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid
SMILES[H]/N=C(\N)N1CCc2ccc(S(=O)(=O)CC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1
InChIInChI=1S/C22H27N5O4S/c23-21(24)27-10-5-16-1-2-19(13-17(16)14-27)32(30,31)15-22(20(28)29)6-11-26(12-7-22)18-3-8-25-9-4-18/h1-4,8-9,13H,5-7,10-12,14-15H2,(H3,23,24)(H,28,29)
InChIKeyYMVGXHXSBGBTHV-UHFFFAOYSA-N
MW457.56 g/mol
LogP1.48
Rot. Bonds5

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

4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylmethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid (PubChem CID 11478099) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylmethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylmethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid
PubChem CID11478099
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Name4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylmethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid
SMILES[H]/N=C(\N)N1CCc2ccc(S(=O)(=O)CC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1
InChIInChI=1S/C22H27N5O4S/c23-21(24)27-10-5-16-1-2-19(13-17(16)14-27)32(30,31)15-22(20(28)29)6-11-26(12-7-22)18-3-8-25-9-4-18/h1-4,8-9,13H,5-7,10-12,14-15H2,(H3,23,24)(H,28,29)
InChIKeyYMVGXHXSBGBTHV-UHFFFAOYSA-N
XLogP1.48
TPSA140.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[(2-carbamimidoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid
CID 11191165
4-[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid
CID 18536488
7-[2-(4-methyl-1-pyridin-4-ylpiperidin-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride
CID 160935567
4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2,6-dimethyl-4-pyridinyl)piperidine-4-carboxylic acid
CID 18536315
4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidin-1-ium-1-carboxylic acid
CID 18536416
8-[(4-methyl-1-pyridin-4-ylpiperidin-4-yl)methoxy]-1,3,4,5-tetrahydro-2-benzazepine-2-carboximidamide
CID 20585883
1-(2-amino-2H-pyran-5-carbonyl)-4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-4-carboxylic acid
CID 150261013
4-(aminomethyl)-1-pyridin-4-ylpiperidine-4-carboxylic acid
CID 18536528
4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(piperidin-4-ylsulfamoyl)piperidine-4-carboxylic acid;hydrochloride
CID 10208729
(2-carbamimidoyl-1,3-dihydroisoindol-5-yl)methyl 1-pyridin-4-ylpiperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 44611419
1-pyridin-4-yl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yloxymethyl)piperidine-4-carboxylic acid
CID 18536385
(2S,4R)-2-[2-amino-3-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-5-yl)propanoyl]-4-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]piperidine-2-carboxylic acid;dihydrochloride
CID 67662911

Frequently Asked Questions

What is the IUPAC name of 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylmethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid?
The IUPAC name of 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylmethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid (CID 11478099) is 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylmethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid.
What is the SMILES notation for 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylmethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid?
The canonical SMILES for 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylmethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid is [H]/N=C(\N)N1CCc2ccc(S(=O)(=O)CC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1.
What is the InChIKey of 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylmethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid?
The InChIKey is YMVGXHXSBGBTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c23-21(24)27-10-5-16-1-2-19(13-17(16)14-27)32(30,31)15-22(20(28)29)6-11-26(12-7-22)18-3-8-25-9-4-18/h1-4,8-9,13H,5-7,10-12,14-15H2,(H3,23,24)(H,28,29).
What are the key properties of 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylmethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid?
4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylmethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid has a molecular weight of 457.56 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylmethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid is sourced from PubChem (CID 11478099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).