tert-butyl N-[(2R)-2-[(1-fluoro-4-methoxyisoquinolin-5-yl)sulfonylamino]propyl]-N-(3-hydroxypropyl)carbamate

C21H30FN3O6S — CID 166930401

IUPACtert-butyl N-[(2R)-2-[(1-fluoro-4-methoxyisoquinolin-5-yl)sulfonylamino]propyl]-N-(3-hydroxypropyl)carbamate
SMILESCOc1cnc(F)c2cccc(S(=O)(=O)N[C@H](C)CN(CCCO)C(=O)OC(C)(C)C)c12
InChIInChI=1S/C21H30FN3O6S/c1-14(13-25(10-7-11-26)20(27)31-21(2,3)4)24-32(28,29)17-9-6-8-15-18(17)16(30-5)12-23-19(15)22/h6,8-9,12,14,24,26H,7,10-11,13H2,1-5H3/t14-/m1/s1
InChIKeyLLAHUXFUZNHTPL-CQSZACIVSA-N
MW471.55 g/mol
LogP2.67
Rot. Bonds9

About tert-butyl N-[(2R)-2-[(1-fluoro-4-methoxyisoquinolin-5-yl)sulfonylamino]propyl]-N-(3-hydroxypropyl)carbamate

tert-butyl N-[(2R)-2-[(1-fluoro-4-methoxyisoquinolin-5-yl)sulfonylamino]propyl]-N-(3-hydroxypropyl)carbamate (PubChem CID 166930401) has the molecular formula C21H30FN3O6S and a molecular weight of 471.55 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[(1-fluoro-4-methoxyisoquinolin-5-yl)sulfonylamino]propyl]-N-(3-hydroxypropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-[(1-fluoro-4-methoxyisoquinolin-5-yl)sulfonylamino]propyl]-N-(3-hydroxypropyl)carbamate
PubChem CID166930401
Molecular FormulaC21H30FN3O6S
Molecular Weight471.55 g/mol
Exact Mass471.18
IUPAC Nametert-butyl N-[(2R)-2-[(1-fluoro-4-methoxyisoquinolin-5-yl)sulfonylamino]propyl]-N-(3-hydroxypropyl)carbamate
SMILESCOc1cnc(F)c2cccc(S(=O)(=O)N[C@H](C)CN(CCCO)C(=O)OC(C)(C)C)c12
InChIInChI=1S/C21H30FN3O6S/c1-14(13-25(10-7-11-26)20(27)31-21(2,3)4)24-32(28,29)17-9-6-8-15-18(17)16(30-5)12-23-19(15)22/h6,8-9,12,14,24,26H,7,10-11,13H2,1-5H3/t14-/m1/s1
InChIKeyLLAHUXFUZNHTPL-CQSZACIVSA-N
XLogP2.67
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-[(1-fluoro-4-methoxyisoquinolin-5-yl)sulfonylamino]propyl]-N-(3-hydroxypropyl)carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-[(1-fluoro-4-methoxyisoquinolin-5-yl)sulfonylamino]propyl]-N-(3-hydroxypropyl)carbamate (CID 166930401) is tert-butyl N-[(2R)-2-[(1-fluoro-4-methoxyisoquinolin-5-yl)sulfonylamino]propyl]-N-(3-hydroxypropyl)carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-[(1-fluoro-4-methoxyisoquinolin-5-yl)sulfonylamino]propyl]-N-(3-hydroxypropyl)carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-[(1-fluoro-4-methoxyisoquinolin-5-yl)sulfonylamino]propyl]-N-(3-hydroxypropyl)carbamate is COc1cnc(F)c2cccc(S(=O)(=O)N[C@H](C)CN(CCCO)C(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl N-[(2R)-2-[(1-fluoro-4-methoxyisoquinolin-5-yl)sulfonylamino]propyl]-N-(3-hydroxypropyl)carbamate?
The InChIKey is LLAHUXFUZNHTPL-CQSZACIVSA-N. The full InChI is InChI=1S/C21H30FN3O6S/c1-14(13-25(10-7-11-26)20(27)31-21(2,3)4)24-32(28,29)17-9-6-8-15-18(17)16(30-5)12-23-19(15)22/h6,8-9,12,14,24,26H,7,10-11,13H2,1-5H3/t14-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-2-[(1-fluoro-4-methoxyisoquinolin-5-yl)sulfonylamino]propyl]-N-(3-hydroxypropyl)carbamate?
tert-butyl N-[(2R)-2-[(1-fluoro-4-methoxyisoquinolin-5-yl)sulfonylamino]propyl]-N-(3-hydroxypropyl)carbamate has a molecular weight of 471.55 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-[(1-fluoro-4-methoxyisoquinolin-5-yl)sulfonylamino]propyl]-N-(3-hydroxypropyl)carbamate is sourced from PubChem (CID 166930401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).