N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-sulfonamide

C29H33ClN4O4S — CID 58246213

IUPACN-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-sulfonamide
SMILESCN1CCOc2cc(S(=O)(=O)NCCOc3ccc4c(c3)C(C3(c5ccc(Cl)cc5)CCC3)NCC4)cnc21
InChIInChI=1S/C29H33ClN4O4S/c1-34-14-16-38-26-18-24(19-32-28(26)34)39(35,36)33-13-15-37-23-8-3-20-9-12-31-27(25(20)17-23)29(10-2-11-29)21-4-6-22(30)7-5-21/h3-8,17-19,27,31,33H,2,9-16H2,1H3
InChIKeyGQGONHQYUORUFQ-UHFFFAOYSA-N
MW569.13 g/mol
LogP4.23
Rot. Bonds8

About N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-sulfonamide

N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-sulfonamide (PubChem CID 58246213) has the molecular formula C29H33ClN4O4S and a molecular weight of 569.13 g/mol. Its IUPAC name is N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-sulfonamide.

Molecular Properties

Compound NameN-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-sulfonamide
PubChem CID58246213
Molecular FormulaC29H33ClN4O4S
Molecular Weight569.13 g/mol
Exact Mass568.19
IUPAC NameN-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-sulfonamide
SMILESCN1CCOc2cc(S(=O)(=O)NCCOc3ccc4c(c3)C(C3(c5ccc(Cl)cc5)CCC3)NCC4)cnc21
InChIInChI=1S/C29H33ClN4O4S/c1-34-14-16-38-26-18-24(19-32-28(26)34)39(35,36)33-13-15-37-23-8-3-20-9-12-31-27(25(20)17-23)29(10-2-11-29)21-4-6-22(30)7-5-21/h3-8,17-19,27,31,33H,2,9-16H2,1H3
InChIKeyGQGONHQYUORUFQ-UHFFFAOYSA-N
XLogP4.23
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.13
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-sulfonamide?
The IUPAC name of N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-sulfonamide (CID 58246213) is N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-sulfonamide.
What is the SMILES notation for N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-sulfonamide?
The canonical SMILES for N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-sulfonamide is CN1CCOc2cc(S(=O)(=O)NCCOc3ccc4c(c3)C(C3(c5ccc(Cl)cc5)CCC3)NCC4)cnc21.
What is the InChIKey of N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-sulfonamide?
The InChIKey is GQGONHQYUORUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O4S/c1-34-14-16-38-26-18-24(19-32-28(26)34)39(35,36)33-13-15-37-23-8-3-20-9-12-31-27(25(20)17-23)29(10-2-11-29)21-4-6-22(30)7-5-21/h3-8,17-19,27,31,33H,2,9-16H2,1H3.
What are the key properties of N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-sulfonamide?
N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-sulfonamide has a molecular weight of 569.13 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-sulfonamide is sourced from PubChem (CID 58246213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).