3-[[1-[1-(4-hydroxyphenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N-pyridin-2-ylpropane-1-sulfonamide

C27H31N3O4S — CID 143871110

IUPAC3-[[1-[1-(4-hydroxyphenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N-pyridin-2-ylpropane-1-sulfonamide
SMILESO=S(=O)(CCCOc1ccc2c(c1)C(C1(c3ccc(O)cc3)CCC1)NCC2)Nc1ccccn1
InChIInChI=1S/C27H31N3O4S/c31-22-9-7-21(8-10-22)27(13-3-14-27)26-24-19-23(11-6-20(24)12-16-29-26)34-17-4-18-35(32,33)30-25-5-1-2-15-28-25/h1-2,5-11,15,19,26,29,31H,3-4,12-14,16-18H2,(H,28,30)
InChIKeyVTHGGNSZPONMLO-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.31
Rot. Bonds9

About 3-[[1-[1-(4-hydroxyphenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N-pyridin-2-ylpropane-1-sulfonamide

3-[[1-[1-(4-hydroxyphenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N-pyridin-2-ylpropane-1-sulfonamide (PubChem CID 143871110) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 3-[[1-[1-(4-hydroxyphenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N-pyridin-2-ylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[[1-[1-(4-hydroxyphenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N-pyridin-2-ylpropane-1-sulfonamide
PubChem CID143871110
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name3-[[1-[1-(4-hydroxyphenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N-pyridin-2-ylpropane-1-sulfonamide
SMILESO=S(=O)(CCCOc1ccc2c(c1)C(C1(c3ccc(O)cc3)CCC1)NCC2)Nc1ccccn1
InChIInChI=1S/C27H31N3O4S/c31-22-9-7-21(8-10-22)27(13-3-14-27)26-24-19-23(11-6-20(24)12-16-29-26)34-17-4-18-35(32,33)30-25-5-1-2-15-28-25/h1-2,5-11,15,19,26,29,31H,3-4,12-14,16-18H2,(H,28,30)
InChIKeyVTHGGNSZPONMLO-UHFFFAOYSA-N
XLogP4.31
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[1-(4-hydroxyphenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N-pyridin-2-ylpropane-1-sulfonamide?
The IUPAC name of 3-[[1-[1-(4-hydroxyphenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N-pyridin-2-ylpropane-1-sulfonamide (CID 143871110) is 3-[[1-[1-(4-hydroxyphenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N-pyridin-2-ylpropane-1-sulfonamide.
What is the SMILES notation for 3-[[1-[1-(4-hydroxyphenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N-pyridin-2-ylpropane-1-sulfonamide?
The canonical SMILES for 3-[[1-[1-(4-hydroxyphenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N-pyridin-2-ylpropane-1-sulfonamide is O=S(=O)(CCCOc1ccc2c(c1)C(C1(c3ccc(O)cc3)CCC1)NCC2)Nc1ccccn1.
What is the InChIKey of 3-[[1-[1-(4-hydroxyphenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N-pyridin-2-ylpropane-1-sulfonamide?
The InChIKey is VTHGGNSZPONMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c31-22-9-7-21(8-10-22)27(13-3-14-27)26-24-19-23(11-6-20(24)12-16-29-26)34-17-4-18-35(32,33)30-25-5-1-2-15-28-25/h1-2,5-11,15,19,26,29,31H,3-4,12-14,16-18H2,(H,28,30).
What are the key properties of 3-[[1-[1-(4-hydroxyphenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N-pyridin-2-ylpropane-1-sulfonamide?
3-[[1-[1-(4-hydroxyphenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N-pyridin-2-ylpropane-1-sulfonamide has a molecular weight of 493.63 g/mol, XLogP of 4.31, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[1-(4-hydroxyphenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N-pyridin-2-ylpropane-1-sulfonamide is sourced from PubChem (CID 143871110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).