2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-[1-(cyclopropyliminomethyl)piperidin-4-yl]oxyphenyl]sulfonylsulfamoyl]acetic acid

C27H34N6O7S2 — CID 54520370

IUPAC2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-[1-(cyclopropyliminomethyl)piperidin-4-yl]oxyphenyl]sulfonylsulfamoyl]acetic acid
SMILES[H]/N=C(\N)N1CCc2ccc(N(S(=O)(=O)CC(=O)O)S(=O)(=O)c3ccc(OC4CCN(/C=N/C5CC5)CC4)cc3)cc2C1
InChIInChI=1S/C27H34N6O7S2/c28-27(29)32-14-9-19-1-4-22(15-20(19)16-32)33(41(36,37)17-26(34)35)42(38,39)25-7-5-23(6-8-25)40-24-10-12-31(13-11-24)18-30-21-2-3-21/h1,4-8,15,18,21,24H,2-3,9-14,16-17H2,(H3,28,29)(H,34,35)/b30-18+
InChIKeyYPJSNYJDNMZGFH-UXHLAJHPSA-N
MW618.74 g/mol
LogP1.58
Rot. Bonds10

About 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-[1-(cyclopropyliminomethyl)piperidin-4-yl]oxyphenyl]sulfonylsulfamoyl]acetic acid

2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-[1-(cyclopropyliminomethyl)piperidin-4-yl]oxyphenyl]sulfonylsulfamoyl]acetic acid (PubChem CID 54520370) has the molecular formula C27H34N6O7S2 and a molecular weight of 618.74 g/mol. Its IUPAC name is 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-[1-(cyclopropyliminomethyl)piperidin-4-yl]oxyphenyl]sulfonylsulfamoyl]acetic acid.

Molecular Properties

Compound Name2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-[1-(cyclopropyliminomethyl)piperidin-4-yl]oxyphenyl]sulfonylsulfamoyl]acetic acid
PubChem CID54520370
Molecular FormulaC27H34N6O7S2
Molecular Weight618.74 g/mol
Exact Mass618.19
IUPAC Name2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-[1-(cyclopropyliminomethyl)piperidin-4-yl]oxyphenyl]sulfonylsulfamoyl]acetic acid
SMILES[H]/N=C(\N)N1CCc2ccc(N(S(=O)(=O)CC(=O)O)S(=O)(=O)c3ccc(OC4CCN(/C=N/C5CC5)CC4)cc3)cc2C1
InChIInChI=1S/C27H34N6O7S2/c28-27(29)32-14-9-19-1-4-22(15-20(19)16-32)33(41(36,37)17-26(34)35)42(38,39)25-7-5-23(6-8-25)40-24-10-12-31(13-11-24)18-30-21-2-3-21/h1,4-8,15,18,21,24H,2-3,9-14,16-17H2,(H3,28,29)(H,34,35)/b30-18+
InChIKeyYPJSNYJDNMZGFH-UXHLAJHPSA-N
XLogP1.58
TPSA186.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.74
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-[1-(cyclopropyliminomethyl)piperidin-4-yl]oxyphenyl]sulfonylsulfamoyl]acetic acid?
The IUPAC name of 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-[1-(cyclopropyliminomethyl)piperidin-4-yl]oxyphenyl]sulfonylsulfamoyl]acetic acid (CID 54520370) is 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-[1-(cyclopropyliminomethyl)piperidin-4-yl]oxyphenyl]sulfonylsulfamoyl]acetic acid.
What is the SMILES notation for 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-[1-(cyclopropyliminomethyl)piperidin-4-yl]oxyphenyl]sulfonylsulfamoyl]acetic acid?
The canonical SMILES for 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-[1-(cyclopropyliminomethyl)piperidin-4-yl]oxyphenyl]sulfonylsulfamoyl]acetic acid is [H]/N=C(\N)N1CCc2ccc(N(S(=O)(=O)CC(=O)O)S(=O)(=O)c3ccc(OC4CCN(/C=N/C5CC5)CC4)cc3)cc2C1.
What is the InChIKey of 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-[1-(cyclopropyliminomethyl)piperidin-4-yl]oxyphenyl]sulfonylsulfamoyl]acetic acid?
The InChIKey is YPJSNYJDNMZGFH-UXHLAJHPSA-N. The full InChI is InChI=1S/C27H34N6O7S2/c28-27(29)32-14-9-19-1-4-22(15-20(19)16-32)33(41(36,37)17-26(34)35)42(38,39)25-7-5-23(6-8-25)40-24-10-12-31(13-11-24)18-30-21-2-3-21/h1,4-8,15,18,21,24H,2-3,9-14,16-17H2,(H3,28,29)(H,34,35)/b30-18+.
What are the key properties of 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-[1-(cyclopropyliminomethyl)piperidin-4-yl]oxyphenyl]sulfonylsulfamoyl]acetic acid?
2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-[1-(cyclopropyliminomethyl)piperidin-4-yl]oxyphenyl]sulfonylsulfamoyl]acetic acid has a molecular weight of 618.74 g/mol, XLogP of 1.58, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-[1-(cyclopropyliminomethyl)piperidin-4-yl]oxyphenyl]sulfonylsulfamoyl]acetic acid is sourced from PubChem (CID 54520370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).