butyl 2-[(1-chloro-4-methylisoquinolin-7-yl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C25H36ClN3O6S — CID 142075274

IUPACbutyl 2-[(1-chloro-4-methylisoquinolin-7-yl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCCCCOC(=O)C(CCCCNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc2c(C)cnc(Cl)c2c1
InChIInChI=1S/C25H36ClN3O6S/c1-6-7-14-34-23(30)21(10-8-9-13-27-24(31)35-25(3,4)5)29-36(32,33)18-11-12-19-17(2)16-28-22(26)20(19)15-18/h11-12,15-16,21,29H,6-10,13-14H2,1-5H3,(H,27,31)
InChIKeyOHDXSMRQWAFOQJ-UHFFFAOYSA-N
MW542.10 g/mol
LogP4.88
Rot. Bonds12

About butyl 2-[(1-chloro-4-methylisoquinolin-7-yl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

butyl 2-[(1-chloro-4-methylisoquinolin-7-yl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 142075274) has the molecular formula C25H36ClN3O6S and a molecular weight of 542.10 g/mol. Its IUPAC name is butyl 2-[(1-chloro-4-methylisoquinolin-7-yl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namebutyl 2-[(1-chloro-4-methylisoquinolin-7-yl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID142075274
Molecular FormulaC25H36ClN3O6S
Molecular Weight542.10 g/mol
Exact Mass541.20
IUPAC Namebutyl 2-[(1-chloro-4-methylisoquinolin-7-yl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCCCCOC(=O)C(CCCCNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc2c(C)cnc(Cl)c2c1
InChIInChI=1S/C25H36ClN3O6S/c1-6-7-14-34-23(30)21(10-8-9-13-27-24(31)35-25(3,4)5)29-36(32,33)18-11-12-19-17(2)16-28-22(26)20(19)15-18/h11-12,15-16,21,29H,6-10,13-14H2,1-5H3,(H,27,31)
InChIKeyOHDXSMRQWAFOQJ-UHFFFAOYSA-N
XLogP4.88
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.10
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[(1-chloro-4-methylisoquinolin-7-yl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of butyl 2-[(1-chloro-4-methylisoquinolin-7-yl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 142075274) is butyl 2-[(1-chloro-4-methylisoquinolin-7-yl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for butyl 2-[(1-chloro-4-methylisoquinolin-7-yl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for butyl 2-[(1-chloro-4-methylisoquinolin-7-yl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CCCCOC(=O)C(CCCCNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc2c(C)cnc(Cl)c2c1.
What is the InChIKey of butyl 2-[(1-chloro-4-methylisoquinolin-7-yl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is OHDXSMRQWAFOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN3O6S/c1-6-7-14-34-23(30)21(10-8-9-13-27-24(31)35-25(3,4)5)29-36(32,33)18-11-12-19-17(2)16-28-22(26)20(19)15-18/h11-12,15-16,21,29H,6-10,13-14H2,1-5H3,(H,27,31).
What are the key properties of butyl 2-[(1-chloro-4-methylisoquinolin-7-yl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
butyl 2-[(1-chloro-4-methylisoquinolin-7-yl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 542.10 g/mol, XLogP of 4.88, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(1-chloro-4-methylisoquinolin-7-yl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 142075274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).