4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-cyclohexyl-3-methoxy-N-methylbenzenesulfonamide

C28H32N4O4S — CID 122588186

IUPAC4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-cyclohexyl-3-methoxy-N-methylbenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)N(C)C2CCCCC2)ccc1-c1cnc(N)c(-c2ccc3c(c2)CCNC3=O)c1
InChIInChI=1S/C28H32N4O4S/c1-32(21-6-4-3-5-7-21)37(34,35)22-9-11-23(26(16-22)36-2)20-15-25(27(29)31-17-20)18-8-10-24-19(14-18)12-13-30-28(24)33/h8-11,14-17,21H,3-7,12-13H2,1-2H3,(H2,29,31)(H,30,33)
InChIKeySXHGTQYTBIIWAL-UHFFFAOYSA-N
MW520.66 g/mol
LogP4.25
Rot. Bonds6

About 4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-cyclohexyl-3-methoxy-N-methylbenzenesulfonamide

4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-cyclohexyl-3-methoxy-N-methylbenzenesulfonamide (PubChem CID 122588186) has the molecular formula C28H32N4O4S and a molecular weight of 520.66 g/mol. Its IUPAC name is 4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-cyclohexyl-3-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-cyclohexyl-3-methoxy-N-methylbenzenesulfonamide
PubChem CID122588186
Molecular FormulaC28H32N4O4S
Molecular Weight520.66 g/mol
Exact Mass520.21
IUPAC Name4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-cyclohexyl-3-methoxy-N-methylbenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)N(C)C2CCCCC2)ccc1-c1cnc(N)c(-c2ccc3c(c2)CCNC3=O)c1
InChIInChI=1S/C28H32N4O4S/c1-32(21-6-4-3-5-7-21)37(34,35)22-9-11-23(26(16-22)36-2)20-15-25(27(29)31-17-20)18-8-10-24-19(14-18)12-13-30-28(24)33/h8-11,14-17,21H,3-7,12-13H2,1-2H3,(H2,29,31)(H,30,33)
InChIKeySXHGTQYTBIIWAL-UHFFFAOYSA-N
XLogP4.25
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-cyclohexyl-3-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of 4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-cyclohexyl-3-methoxy-N-methylbenzenesulfonamide (CID 122588186) is 4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-cyclohexyl-3-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-cyclohexyl-3-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-cyclohexyl-3-methoxy-N-methylbenzenesulfonamide is COc1cc(S(=O)(=O)N(C)C2CCCCC2)ccc1-c1cnc(N)c(-c2ccc3c(c2)CCNC3=O)c1.
What is the InChIKey of 4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-cyclohexyl-3-methoxy-N-methylbenzenesulfonamide?
The InChIKey is SXHGTQYTBIIWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4S/c1-32(21-6-4-3-5-7-21)37(34,35)22-9-11-23(26(16-22)36-2)20-15-25(27(29)31-17-20)18-8-10-24-19(14-18)12-13-30-28(24)33/h8-11,14-17,21H,3-7,12-13H2,1-2H3,(H2,29,31)(H,30,33).
What are the key properties of 4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-cyclohexyl-3-methoxy-N-methylbenzenesulfonamide?
4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-cyclohexyl-3-methoxy-N-methylbenzenesulfonamide has a molecular weight of 520.66 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-cyclohexyl-3-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 122588186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).