N-[(7S,8R)-1-oxo-8-[(6-phenyl-2-pyridinyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide

C25H29N3O3S — CID 162346046

IUPACN-[(7S,8R)-1-oxo-8-[(6-phenyl-2-pyridinyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
SMILESCC(C)n1ccc2c(c1=O)[C@@H](Cc1cccc(-c3ccccc3)n1)[C@@H](NS(C)(=O)=O)CC2
InChIInChI=1S/C25H29N3O3S/c1-17(2)28-15-14-19-12-13-23(27-32(3,30)31)21(24(19)25(28)29)16-20-10-7-11-22(26-20)18-8-5-4-6-9-18/h4-11,14-15,17,21,23,27H,12-13,16H2,1-3H3/t21-,23-/m0/s1
InChIKeyFSSJNONUJWJFAV-GMAHTHKFSA-N
MW451.59 g/mol
LogP3.68
Rot. Bonds6

About N-[(7S,8R)-1-oxo-8-[(6-phenyl-2-pyridinyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide

N-[(7S,8R)-1-oxo-8-[(6-phenyl-2-pyridinyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide (PubChem CID 162346046) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is N-[(7S,8R)-1-oxo-8-[(6-phenyl-2-pyridinyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(7S,8R)-1-oxo-8-[(6-phenyl-2-pyridinyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
PubChem CID162346046
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC NameN-[(7S,8R)-1-oxo-8-[(6-phenyl-2-pyridinyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
SMILESCC(C)n1ccc2c(c1=O)[C@@H](Cc1cccc(-c3ccccc3)n1)[C@@H](NS(C)(=O)=O)CC2
InChIInChI=1S/C25H29N3O3S/c1-17(2)28-15-14-19-12-13-23(27-32(3,30)31)21(24(19)25(28)29)16-20-10-7-11-22(26-20)18-8-5-4-6-9-18/h4-11,14-15,17,21,23,27H,12-13,16H2,1-3H3/t21-,23-/m0/s1
InChIKeyFSSJNONUJWJFAV-GMAHTHKFSA-N
XLogP3.68
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(7S,8R)-1-oxo-8-[(6-phenyl-2-pyridinyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide?
The IUPAC name of N-[(7S,8R)-1-oxo-8-[(6-phenyl-2-pyridinyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide (CID 162346046) is N-[(7S,8R)-1-oxo-8-[(6-phenyl-2-pyridinyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[(7S,8R)-1-oxo-8-[(6-phenyl-2-pyridinyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide?
The canonical SMILES for N-[(7S,8R)-1-oxo-8-[(6-phenyl-2-pyridinyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide is CC(C)n1ccc2c(c1=O)[C@@H](Cc1cccc(-c3ccccc3)n1)[C@@H](NS(C)(=O)=O)CC2.
What is the InChIKey of N-[(7S,8R)-1-oxo-8-[(6-phenyl-2-pyridinyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide?
The InChIKey is FSSJNONUJWJFAV-GMAHTHKFSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-17(2)28-15-14-19-12-13-23(27-32(3,30)31)21(24(19)25(28)29)16-20-10-7-11-22(26-20)18-8-5-4-6-9-18/h4-11,14-15,17,21,23,27H,12-13,16H2,1-3H3/t21-,23-/m0/s1.
What are the key properties of N-[(7S,8R)-1-oxo-8-[(6-phenyl-2-pyridinyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide?
N-[(7S,8R)-1-oxo-8-[(6-phenyl-2-pyridinyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide has a molecular weight of 451.59 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,8R)-1-oxo-8-[(6-phenyl-2-pyridinyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide is sourced from PubChem (CID 162346046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).