7-[[4-(1-ethanimidoylpiperidin-1-ium-1-yl)oxyphenyl]sulfonyl-(2-hydroxyethyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C25H35N6O4S+ — CID 54315890

IUPAC7-[[4-(1-ethanimidoylpiperidin-1-ium-1-yl)oxyphenyl]sulfonyl-(2-hydroxyethyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILES[H]/N=C(\N)N1CCc2ccc(N(CCO)S(=O)(=O)c3ccc(O[N+]4(/C(C)=N/[H])CCCCC4)cc3)cc2C1
InChIInChI=1S/C25H35N6O4S/c1-19(26)31(14-3-2-4-15-31)35-23-7-9-24(10-8-23)36(33,34)30(13-16-32)22-6-5-20-11-12-29(25(27)28)18-21(20)17-22/h5-10,17,26,32H,2-4,11-16,18H2,1H3,(H3,27,28)/q+1/b26-19+
InChIKeyFCOOTIDYWNOGAT-LGUFXXKBSA-N
MW515.66 g/mol
LogP2.42
Rot. Bonds7

About 7-[[4-(1-ethanimidoylpiperidin-1-ium-1-yl)oxyphenyl]sulfonyl-(2-hydroxyethyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

7-[[4-(1-ethanimidoylpiperidin-1-ium-1-yl)oxyphenyl]sulfonyl-(2-hydroxyethyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 54315890) has the molecular formula C25H35N6O4S+ and a molecular weight of 515.66 g/mol. Its IUPAC name is 7-[[4-(1-ethanimidoylpiperidin-1-ium-1-yl)oxyphenyl]sulfonyl-(2-hydroxyethyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound Name7-[[4-(1-ethanimidoylpiperidin-1-ium-1-yl)oxyphenyl]sulfonyl-(2-hydroxyethyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID54315890
Molecular FormulaC25H35N6O4S+
Molecular Weight515.66 g/mol
Exact Mass515.24
IUPAC Name7-[[4-(1-ethanimidoylpiperidin-1-ium-1-yl)oxyphenyl]sulfonyl-(2-hydroxyethyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILES[H]/N=C(\N)N1CCc2ccc(N(CCO)S(=O)(=O)c3ccc(O[N+]4(/C(C)=N/[H])CCCCC4)cc3)cc2C1
InChIInChI=1S/C25H35N6O4S/c1-19(26)31(14-3-2-4-15-31)35-23-7-9-24(10-8-23)36(33,34)30(13-16-32)22-6-5-20-11-12-29(25(27)28)18-21(20)17-22/h5-10,17,26,32H,2-4,11-16,18H2,1H3,(H3,27,28)/q+1/b26-19+
InChIKeyFCOOTIDYWNOGAT-LGUFXXKBSA-N
XLogP2.42
TPSA143.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]sulfonylamino]acetate
CID 54078138
7-[benzyl-[4-[1-(4-methoxybenzenecarboximidoyl)piperidin-4-yl]oxyphenyl]sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 67589370
N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfonyl-4-methoxybenzamide
CID 54538427
2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-[1-(cyclopropyliminomethyl)piperidin-4-yl]oxyphenyl]sulfonylsulfamoyl]acetic acid
CID 54520370
7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydrochloride
CID 18536532
4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidin-1-ium-1-carboxylic acid
CID 18536416
4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2,6-dimethyl-4-pyridinyl)piperidine-4-carboxylic acid
CID 18536315
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
4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylmethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid
CID 11478099
4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(piperidin-4-ylsulfamoyl)piperidine-4-carboxylic acid;hydrochloride
CID 10208729
7-[2-(4-methyl-1-pyridin-4-ylpiperidin-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride
CID 160935567

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(1-ethanimidoylpiperidin-1-ium-1-yl)oxyphenyl]sulfonyl-(2-hydroxyethyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of 7-[[4-(1-ethanimidoylpiperidin-1-ium-1-yl)oxyphenyl]sulfonyl-(2-hydroxyethyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 54315890) is 7-[[4-(1-ethanimidoylpiperidin-1-ium-1-yl)oxyphenyl]sulfonyl-(2-hydroxyethyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for 7-[[4-(1-ethanimidoylpiperidin-1-ium-1-yl)oxyphenyl]sulfonyl-(2-hydroxyethyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for 7-[[4-(1-ethanimidoylpiperidin-1-ium-1-yl)oxyphenyl]sulfonyl-(2-hydroxyethyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is [H]/N=C(\N)N1CCc2ccc(N(CCO)S(=O)(=O)c3ccc(O[N+]4(/C(C)=N/[H])CCCCC4)cc3)cc2C1.
What is the InChIKey of 7-[[4-(1-ethanimidoylpiperidin-1-ium-1-yl)oxyphenyl]sulfonyl-(2-hydroxyethyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is FCOOTIDYWNOGAT-LGUFXXKBSA-N. The full InChI is InChI=1S/C25H35N6O4S/c1-19(26)31(14-3-2-4-15-31)35-23-7-9-24(10-8-23)36(33,34)30(13-16-32)22-6-5-20-11-12-29(25(27)28)18-21(20)17-22/h5-10,17,26,32H,2-4,11-16,18H2,1H3,(H3,27,28)/q+1/b26-19+.
What are the key properties of 7-[[4-(1-ethanimidoylpiperidin-1-ium-1-yl)oxyphenyl]sulfonyl-(2-hydroxyethyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
7-[[4-(1-ethanimidoylpiperidin-1-ium-1-yl)oxyphenyl]sulfonyl-(2-hydroxyethyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 515.66 g/mol, XLogP of 2.42, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(1-ethanimidoylpiperidin-1-ium-1-yl)oxyphenyl]sulfonyl-(2-hydroxyethyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 54315890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).