N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[6-(2-methoxyethoxy)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C26H32N4O6S — CID 118262958

IUPACN-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[6-(2-methoxyethoxy)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCOCCOc1ccc(C(=O)N2CCc3ccc(S(=O)(=O)Nc4noc(C(C)(C)C)c4C)cc3C2)cn1
InChIInChI=1S/C26H32N4O6S/c1-17-23(26(2,3)4)36-28-24(17)29-37(32,33)21-8-6-18-10-11-30(16-20(18)14-21)25(31)19-7-9-22(27-15-19)35-13-12-34-5/h6-9,14-15H,10-13,16H2,1-5H3,(H,28,29)
InChIKeyNKERKCRIHXULMZ-UHFFFAOYSA-N
MW528.63 g/mol
LogP3.70
Rot. Bonds8

About N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[6-(2-methoxyethoxy)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide

N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[6-(2-methoxyethoxy)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 118262958) has the molecular formula C26H32N4O6S and a molecular weight of 528.63 g/mol. Its IUPAC name is N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[6-(2-methoxyethoxy)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[6-(2-methoxyethoxy)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID118262958
Molecular FormulaC26H32N4O6S
Molecular Weight528.63 g/mol
Exact Mass528.20
IUPAC NameN-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[6-(2-methoxyethoxy)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCOCCOc1ccc(C(=O)N2CCc3ccc(S(=O)(=O)Nc4noc(C(C)(C)C)c4C)cc3C2)cn1
InChIInChI=1S/C26H32N4O6S/c1-17-23(26(2,3)4)36-28-24(17)29-37(32,33)21-8-6-18-10-11-30(16-20(18)14-21)25(31)19-7-9-22(27-15-19)35-13-12-34-5/h6-9,14-15H,10-13,16H2,1-5H3,(H,28,29)
InChIKeyNKERKCRIHXULMZ-UHFFFAOYSA-N
XLogP3.70
TPSA123.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[(1R)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 118262964
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-methylpyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 70788363
2-(3,4-dimethoxybenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644282
N-(5-tert-butyl-4-chloro-1,2-oxazol-3-yl)-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 123405658
2-(4-methylbenzoyl)-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644519
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-3-pyridinyl]methanone
CID 109160970
2-(4-tert-butylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294078
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-3-pyridinyl)methanone
CID 41310564
5-tert-butyl-3-[[2-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-N-methyl-1,2-oxazole-4-carboxamide
CID 118262938
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16944293
2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 70706891
2-(5-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 70746508

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[6-(2-methoxyethoxy)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[6-(2-methoxyethoxy)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 118262958) is N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[6-(2-methoxyethoxy)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[6-(2-methoxyethoxy)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[6-(2-methoxyethoxy)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is COCCOc1ccc(C(=O)N2CCc3ccc(S(=O)(=O)Nc4noc(C(C)(C)C)c4C)cc3C2)cn1.
What is the InChIKey of N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[6-(2-methoxyethoxy)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is NKERKCRIHXULMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O6S/c1-17-23(26(2,3)4)36-28-24(17)29-37(32,33)21-8-6-18-10-11-30(16-20(18)14-21)25(31)19-7-9-22(27-15-19)35-13-12-34-5/h6-9,14-15H,10-13,16H2,1-5H3,(H,28,29).
What are the key properties of N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[6-(2-methoxyethoxy)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[6-(2-methoxyethoxy)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 528.63 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[6-(2-methoxyethoxy)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 118262958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).