N-[2-[3-(2-benzyl-4-methylphenoxy)propyl-[bis(4-methoxyphenyl)methyl]amino]ethyl]-7-(3-hydroxyphenyl)isoquinoline-5-sulfonamide

C49H49N3O6S — CID 142955486

IUPACN-[2-[3-(2-benzyl-4-methylphenoxy)propyl-[bis(4-methoxyphenyl)methyl]amino]ethyl]-7-(3-hydroxyphenyl)isoquinoline-5-sulfonamide
SMILESCOc1ccc(C(c2ccc(OC)cc2)N(CCCOc2ccc(C)cc2Cc2ccccc2)CCNS(=O)(=O)c2cc(-c3cccc(O)c3)cc3cnccc23)cc1
InChIInChI=1S/C49H49N3O6S/c1-35-13-22-47(41(29-35)30-36-9-5-4-6-10-36)58-28-8-26-52(49(37-14-18-44(56-2)19-15-37)38-16-20-45(57-3)21-17-38)27-25-51-59(54,55)48-33-40(39-11-7-12-43(53)32-39)31-42-34-50-24-23-46(42)48/h4-7,9-24,29,31-34,49,51,53H,8,25-28,30H2,1-3H3
InChIKeyBCDVXXOPIZSZCL-UHFFFAOYSA-N
MW808.01 g/mol
LogP9.36
Rot. Bonds18

About N-[2-[3-(2-benzyl-4-methylphenoxy)propyl-[bis(4-methoxyphenyl)methyl]amino]ethyl]-7-(3-hydroxyphenyl)isoquinoline-5-sulfonamide

N-[2-[3-(2-benzyl-4-methylphenoxy)propyl-[bis(4-methoxyphenyl)methyl]amino]ethyl]-7-(3-hydroxyphenyl)isoquinoline-5-sulfonamide (PubChem CID 142955486) has the molecular formula C49H49N3O6S and a molecular weight of 808.01 g/mol. Its IUPAC name is N-[2-[3-(2-benzyl-4-methylphenoxy)propyl-[bis(4-methoxyphenyl)methyl]amino]ethyl]-7-(3-hydroxyphenyl)isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-(2-benzyl-4-methylphenoxy)propyl-[bis(4-methoxyphenyl)methyl]amino]ethyl]-7-(3-hydroxyphenyl)isoquinoline-5-sulfonamide
PubChem CID142955486
Molecular FormulaC49H49N3O6S
Molecular Weight808.01 g/mol
Exact Mass807.33
IUPAC NameN-[2-[3-(2-benzyl-4-methylphenoxy)propyl-[bis(4-methoxyphenyl)methyl]amino]ethyl]-7-(3-hydroxyphenyl)isoquinoline-5-sulfonamide
SMILESCOc1ccc(C(c2ccc(OC)cc2)N(CCCOc2ccc(C)cc2Cc2ccccc2)CCNS(=O)(=O)c2cc(-c3cccc(O)c3)cc3cnccc23)cc1
InChIInChI=1S/C49H49N3O6S/c1-35-13-22-47(41(29-35)30-36-9-5-4-6-10-36)58-28-8-26-52(49(37-14-18-44(56-2)19-15-37)38-16-20-45(57-3)21-17-38)27-25-51-59(54,55)48-33-40(39-11-7-12-43(53)32-39)31-42-34-50-24-23-46(42)48/h4-7,9-24,29,31-34,49,51,53H,8,25-28,30H2,1-3H3
InChIKeyBCDVXXOPIZSZCL-UHFFFAOYSA-N
XLogP9.36
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.01
LogP ≤ 59.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(4-methylsulfonylphenoxy)ethylamino]propyl]-7-phenylisoquinoline-5-sulfonamide
CID 58816132
N-[2-[(2-hydroxy-3-phenylpropyl)amino]ethyl]-7-phenylisoquinoline-5-sulfonamide
CID 58812031
N-[2-[2-(2-bromo-4-methylphenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide
CID 58816130
2-(2-benzyl-4-methylphenoxy)ethanol
CID 156845812
N-[2-[2-[(4-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide
CID 11177495
N-[2-[[2,3-dihydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]propyl]amino]ethyl]-7-phenylisoquinoline-5-sulfonamide
CID 91463873
7-[3-(difluoromethyl)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide;dihydrochloride
CID 131727178
N-[2-[3-(2-chloro-4-nitrophenyl)propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide
CID 91596036
N-[2-(3-methoxyphenyl)ethyl]-2,5-dimethylbenzenesulfonamide
CID 113098177
2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-3-(2-hydroxyethoxy)benzoic acid
CID 70055930
3-(2-benzyl-4-methylphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium
CID 7375818
N-[2-[3-[2,4-bis(trifluoromethyl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide
CID 91479270

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2-benzyl-4-methylphenoxy)propyl-[bis(4-methoxyphenyl)methyl]amino]ethyl]-7-(3-hydroxyphenyl)isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-[3-(2-benzyl-4-methylphenoxy)propyl-[bis(4-methoxyphenyl)methyl]amino]ethyl]-7-(3-hydroxyphenyl)isoquinoline-5-sulfonamide (CID 142955486) is N-[2-[3-(2-benzyl-4-methylphenoxy)propyl-[bis(4-methoxyphenyl)methyl]amino]ethyl]-7-(3-hydroxyphenyl)isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-[3-(2-benzyl-4-methylphenoxy)propyl-[bis(4-methoxyphenyl)methyl]amino]ethyl]-7-(3-hydroxyphenyl)isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-[3-(2-benzyl-4-methylphenoxy)propyl-[bis(4-methoxyphenyl)methyl]amino]ethyl]-7-(3-hydroxyphenyl)isoquinoline-5-sulfonamide is COc1ccc(C(c2ccc(OC)cc2)N(CCCOc2ccc(C)cc2Cc2ccccc2)CCNS(=O)(=O)c2cc(-c3cccc(O)c3)cc3cnccc23)cc1.
What is the InChIKey of N-[2-[3-(2-benzyl-4-methylphenoxy)propyl-[bis(4-methoxyphenyl)methyl]amino]ethyl]-7-(3-hydroxyphenyl)isoquinoline-5-sulfonamide?
The InChIKey is BCDVXXOPIZSZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H49N3O6S/c1-35-13-22-47(41(29-35)30-36-9-5-4-6-10-36)58-28-8-26-52(49(37-14-18-44(56-2)19-15-37)38-16-20-45(57-3)21-17-38)27-25-51-59(54,55)48-33-40(39-11-7-12-43(53)32-39)31-42-34-50-24-23-46(42)48/h4-7,9-24,29,31-34,49,51,53H,8,25-28,30H2,1-3H3.
What are the key properties of N-[2-[3-(2-benzyl-4-methylphenoxy)propyl-[bis(4-methoxyphenyl)methyl]amino]ethyl]-7-(3-hydroxyphenyl)isoquinoline-5-sulfonamide?
N-[2-[3-(2-benzyl-4-methylphenoxy)propyl-[bis(4-methoxyphenyl)methyl]amino]ethyl]-7-(3-hydroxyphenyl)isoquinoline-5-sulfonamide has a molecular weight of 808.01 g/mol, XLogP of 9.36, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2-benzyl-4-methylphenoxy)propyl-[bis(4-methoxyphenyl)methyl]amino]ethyl]-7-(3-hydroxyphenyl)isoquinoline-5-sulfonamide is sourced from PubChem (CID 142955486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).