2-[4-chloro-7-[[1-(dihydroxymethyl)cyclobutyl]sulfamoyl]isoquinolin-1-yl]guanidine;2-[4-chloro-7-[(1-methylcyclobutyl)sulfamoyl]isoquinolin-1-yl]guanidine

C30H36Cl2N10O6S2 — CID 54399587

IUPAC2-[4-chloro-7-[[1-(dihydroxymethyl)cyclobutyl]sulfamoyl]isoquinolin-1-yl]guanidine;2-[4-chloro-7-[(1-methylcyclobutyl)sulfamoyl]isoquinolin-1-yl]guanidine
SMILESCC1(NS(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)CCC1.NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(O)O)CCC3)cc12
InChIInChI=1S/C15H18ClN5O4S.C15H18ClN5O2S/c16-11-7-19-12(20-14(17)18)10-6-8(2-3-9(10)11)26(24,25)21-15(13(22)23)4-1-5-15;1-15(5-2-6-15)21-24(22,23)9-3-4-10-11(7-9)13(20-14(17)18)19-8-12(10)16/h2-3,6-7,13,21-23H,1,4-5H2,(H4,17,18,19,20);3-4,7-8,21H,2,5-6H2,1H3,(H4,17,18,19,20)
InChIKeyVMLLKJAQSVLXES-UHFFFAOYSA-N
MW767.72 g/mol
LogP2.32
Rot. Bonds9

About 2-[4-chloro-7-[[1-(dihydroxymethyl)cyclobutyl]sulfamoyl]isoquinolin-1-yl]guanidine;2-[4-chloro-7-[(1-methylcyclobutyl)sulfamoyl]isoquinolin-1-yl]guanidine

2-[4-chloro-7-[[1-(dihydroxymethyl)cyclobutyl]sulfamoyl]isoquinolin-1-yl]guanidine;2-[4-chloro-7-[(1-methylcyclobutyl)sulfamoyl]isoquinolin-1-yl]guanidine (PubChem CID 54399587) has the molecular formula C30H36Cl2N10O6S2 and a molecular weight of 767.72 g/mol. Its IUPAC name is 2-[4-chloro-7-[[1-(dihydroxymethyl)cyclobutyl]sulfamoyl]isoquinolin-1-yl]guanidine;2-[4-chloro-7-[(1-methylcyclobutyl)sulfamoyl]isoquinolin-1-yl]guanidine.

Molecular Properties

Compound Name2-[4-chloro-7-[[1-(dihydroxymethyl)cyclobutyl]sulfamoyl]isoquinolin-1-yl]guanidine;2-[4-chloro-7-[(1-methylcyclobutyl)sulfamoyl]isoquinolin-1-yl]guanidine
PubChem CID54399587
Molecular FormulaC30H36Cl2N10O6S2
Molecular Weight767.72 g/mol
Exact Mass766.16
IUPAC Name2-[4-chloro-7-[[1-(dihydroxymethyl)cyclobutyl]sulfamoyl]isoquinolin-1-yl]guanidine;2-[4-chloro-7-[(1-methylcyclobutyl)sulfamoyl]isoquinolin-1-yl]guanidine
SMILESCC1(NS(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)CCC1.NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(O)O)CCC3)cc12
InChIInChI=1S/C15H18ClN5O4S.C15H18ClN5O2S/c16-11-7-19-12(20-14(17)18)10-6-8(2-3-9(10)11)26(24,25)21-15(13(22)23)4-1-5-15;1-15(5-2-6-15)21-24(22,23)9-3-4-10-11(7-9)13(20-14(17)18)19-8-12(10)16/h2-3,6-7,13,21-23H,1,4-5H2,(H4,17,18,19,20);3-4,7-8,21H,2,5-6H2,1H3,(H4,17,18,19,20)
InChIKeyVMLLKJAQSVLXES-UHFFFAOYSA-N
XLogP2.32
TPSA287.38 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.72
LogP ≤ 52.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-[4-chloro-7-[[1-(dihydroxymethyl)cyclobutyl]sulfamoyl]isoquinolin-1-yl]guanidine;2-[4-chloro-7-[(1-methylcyclobutyl)sulfamoyl]isoquinolin-1-yl]guanidine?
The IUPAC name of 2-[4-chloro-7-[[1-(dihydroxymethyl)cyclobutyl]sulfamoyl]isoquinolin-1-yl]guanidine;2-[4-chloro-7-[(1-methylcyclobutyl)sulfamoyl]isoquinolin-1-yl]guanidine (CID 54399587) is 2-[4-chloro-7-[[1-(dihydroxymethyl)cyclobutyl]sulfamoyl]isoquinolin-1-yl]guanidine;2-[4-chloro-7-[(1-methylcyclobutyl)sulfamoyl]isoquinolin-1-yl]guanidine.
What is the SMILES notation for 2-[4-chloro-7-[[1-(dihydroxymethyl)cyclobutyl]sulfamoyl]isoquinolin-1-yl]guanidine;2-[4-chloro-7-[(1-methylcyclobutyl)sulfamoyl]isoquinolin-1-yl]guanidine?
The canonical SMILES for 2-[4-chloro-7-[[1-(dihydroxymethyl)cyclobutyl]sulfamoyl]isoquinolin-1-yl]guanidine;2-[4-chloro-7-[(1-methylcyclobutyl)sulfamoyl]isoquinolin-1-yl]guanidine is CC1(NS(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)CCC1.NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(O)O)CCC3)cc12.
What is the InChIKey of 2-[4-chloro-7-[[1-(dihydroxymethyl)cyclobutyl]sulfamoyl]isoquinolin-1-yl]guanidine;2-[4-chloro-7-[(1-methylcyclobutyl)sulfamoyl]isoquinolin-1-yl]guanidine?
The InChIKey is VMLLKJAQSVLXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O4S.C15H18ClN5O2S/c16-11-7-19-12(20-14(17)18)10-6-8(2-3-9(10)11)26(24,25)21-15(13(22)23)4-1-5-15;1-15(5-2-6-15)21-24(22,23)9-3-4-10-11(7-9)13(20-14(17)18)19-8-12(10)16/h2-3,6-7,13,21-23H,1,4-5H2,(H4,17,18,19,20);3-4,7-8,21H,2,5-6H2,1H3,(H4,17,18,19,20).
What are the key properties of 2-[4-chloro-7-[[1-(dihydroxymethyl)cyclobutyl]sulfamoyl]isoquinolin-1-yl]guanidine;2-[4-chloro-7-[(1-methylcyclobutyl)sulfamoyl]isoquinolin-1-yl]guanidine?
2-[4-chloro-7-[[1-(dihydroxymethyl)cyclobutyl]sulfamoyl]isoquinolin-1-yl]guanidine;2-[4-chloro-7-[(1-methylcyclobutyl)sulfamoyl]isoquinolin-1-yl]guanidine has a molecular weight of 767.72 g/mol, XLogP of 2.32, 9 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-7-[[1-(dihydroxymethyl)cyclobutyl]sulfamoyl]isoquinolin-1-yl]guanidine;2-[4-chloro-7-[(1-methylcyclobutyl)sulfamoyl]isoquinolin-1-yl]guanidine is sourced from PubChem (CID 54399587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).