4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(piperidin-4-ylsulfamoyl)piperidine-4-carboxylic acid;hydrochloride

C22H35ClN6O5S — CID 10208729

IUPAC4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(piperidin-4-ylsulfamoyl)piperidine-4-carboxylic acid;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCc2ccc(OCC3(C(=O)O)CCN(S(=O)(=O)NC4CCNCC4)CC3)cc2C1
InChIInChI=1S/C22H34N6O5S.ClH/c23-21(24)27-10-5-16-1-2-19(13-17(16)14-27)33-15-22(20(29)30)6-11-28(12-7-22)34(31,32)26-18-3-8-25-9-4-18;/h1-2,13,18,25-26H,3-12,14-15H2,(H3,23,24)(H,29,30);1H
InChIKeyMUXLVBDGYNPNIB-UHFFFAOYSA-N
MW531.08 g/mol
LogP0.49
Rot. Bonds7

About 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(piperidin-4-ylsulfamoyl)piperidine-4-carboxylic acid;hydrochloride

4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(piperidin-4-ylsulfamoyl)piperidine-4-carboxylic acid;hydrochloride (PubChem CID 10208729) has the molecular formula C22H35ClN6O5S and a molecular weight of 531.08 g/mol. Its IUPAC name is 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(piperidin-4-ylsulfamoyl)piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(piperidin-4-ylsulfamoyl)piperidine-4-carboxylic acid;hydrochloride
PubChem CID10208729
Molecular FormulaC22H35ClN6O5S
Molecular Weight531.08 g/mol
Exact Mass530.21
IUPAC Name4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(piperidin-4-ylsulfamoyl)piperidine-4-carboxylic acid;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCc2ccc(OCC3(C(=O)O)CCN(S(=O)(=O)NC4CCNCC4)CC3)cc2C1
InChIInChI=1S/C22H34N6O5S.ClH/c23-21(24)27-10-5-16-1-2-19(13-17(16)14-27)33-15-22(20(29)30)6-11-28(12-7-22)34(31,32)26-18-3-8-25-9-4-18;/h1-2,13,18,25-26H,3-12,14-15H2,(H3,23,24)(H,29,30);1H
InChIKeyMUXLVBDGYNPNIB-UHFFFAOYSA-N
XLogP0.49
TPSA161.08 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.08
LogP ≤ 50.49
H-Bond Donors ≤ 55
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-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2,6-dimethyl-4-pyridinyl)piperidine-4-carboxylic acid
CID 18536315
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-[(2-carbamimidoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid
CID 11191165
7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydrochloride
CID 18536532
7-(2-imino-1-piperidin-4-ylheptoxy)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride
CID 87954596
4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylmethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid
CID 11478099
7-[2-(4-methyl-1-pyridin-4-ylpiperidin-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride
CID 160935567
N-[6-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]acetamide;dihydrochloride
CID 18536332
7-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride
CID 18536547
7-[[1-(3-aminophenyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride
CID 45263185
8-[(4-methyl-1-pyridin-4-ylpiperidin-4-yl)methoxy]-1,3,4,5-tetrahydro-2-benzazepine-2-carboximidamide
CID 20585883
benzyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 67107855

Frequently Asked Questions

What is the IUPAC name of 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(piperidin-4-ylsulfamoyl)piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(piperidin-4-ylsulfamoyl)piperidine-4-carboxylic acid;hydrochloride (CID 10208729) is 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(piperidin-4-ylsulfamoyl)piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(piperidin-4-ylsulfamoyl)piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(piperidin-4-ylsulfamoyl)piperidine-4-carboxylic acid;hydrochloride is Cl.[H]/N=C(\N)N1CCc2ccc(OCC3(C(=O)O)CCN(S(=O)(=O)NC4CCNCC4)CC3)cc2C1.
What is the InChIKey of 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(piperidin-4-ylsulfamoyl)piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is MUXLVBDGYNPNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O5S.ClH/c23-21(24)27-10-5-16-1-2-19(13-17(16)14-27)33-15-22(20(29)30)6-11-28(12-7-22)34(31,32)26-18-3-8-25-9-4-18;/h1-2,13,18,25-26H,3-12,14-15H2,(H3,23,24)(H,29,30);1H.
What are the key properties of 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(piperidin-4-ylsulfamoyl)piperidine-4-carboxylic acid;hydrochloride?
4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(piperidin-4-ylsulfamoyl)piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 531.08 g/mol, XLogP of 0.49, 7 rotatable bonds, 5 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)oxymethyl]-1-(piperidin-4-ylsulfamoyl)piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 10208729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).