7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydrochloride

C26H31ClN4O3S — CID 18536532

IUPAC7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)cc2C1
InChIInChI=1S/C26H30N4O3S.ClH/c27-26(28)29-12-11-21-5-7-24(15-23(21)17-29)33-18-19-9-13-30(14-10-19)34(31,32)25-8-6-20-3-1-2-4-22(20)16-25;/h1-8,15-16,19H,9-14,17-18H2,(H3,27,28);1H
InChIKeyZSJJXKSIBUCSRC-UHFFFAOYSA-N
MW515.08 g/mol
LogP3.99
Rot. Bonds5

About 7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydrochloride

7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydrochloride (PubChem CID 18536532) has the molecular formula C26H31ClN4O3S and a molecular weight of 515.08 g/mol. Its IUPAC name is 7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydrochloride.

Molecular Properties

Compound Name7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydrochloride
PubChem CID18536532
Molecular FormulaC26H31ClN4O3S
Molecular Weight515.08 g/mol
Exact Mass514.18
IUPAC Name7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)cc2C1
InChIInChI=1S/C26H30N4O3S.ClH/c27-26(28)29-12-11-21-5-7-24(15-23(21)17-29)33-18-19-9-13-30(14-10-19)34(31,32)25-8-6-20-3-1-2-4-22(20)16-25;/h1-8,15-16,19H,9-14,17-18H2,(H3,27,28);1H
InChIKeyZSJJXKSIBUCSRC-UHFFFAOYSA-N
XLogP3.99
TPSA99.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.08
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

7-[[1-(3-aminophenyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride
CID 45263185
7-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride
CID 18536547
7-[[1-[(3-aminophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride
CID 10298614
4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(2-nitrophenyl)piperidine-1-carbothioamide
CID 18536308
7-[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 20585859
N-[6-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]acetamide;dihydrochloride
CID 18536332
[1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]-7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydroisoquinoline-1-carboximidoyl]carbamic acid
CID 139830918
4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(piperidin-4-ylsulfamoyl)piperidine-4-carboxylic acid;hydrochloride
CID 10208729
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone
CID 2471668
(3S)-1-naphthalen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 119993487
N-(cyclopropylmethyl)-1-naphthalen-2-ylsulfonylpiperidin-4-amine;hydrochloride
CID 119987587
tert-butyl 7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11248636

Frequently Asked Questions

What is the IUPAC name of 7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydrochloride?
The IUPAC name of 7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydrochloride (CID 18536532) is 7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydrochloride.
What is the SMILES notation for 7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydrochloride?
The canonical SMILES for 7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)cc2C1.
What is the InChIKey of 7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydrochloride?
The InChIKey is ZSJJXKSIBUCSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S.ClH/c27-26(28)29-12-11-21-5-7-24(15-23(21)17-29)33-18-19-9-13-30(14-10-19)34(31,32)25-8-6-20-3-1-2-4-22(20)16-25;/h1-8,15-16,19H,9-14,17-18H2,(H3,27,28);1H.
What are the key properties of 7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydrochloride?
7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydrochloride has a molecular weight of 515.08 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydrochloride is sourced from PubChem (CID 18536532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).