(2R)-4-[6-(1,3-dihydro-2-benzofuran-5-yl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

C28H32N2O7S — CID 129217681

IUPAC(2R)-4-[6-(1,3-dihydro-2-benzofuran-5-yl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESC[C@@](CCn1ccc2cc(-c3ccc4c(c3)COC4)ccc2c1=O)(C(=O)NOC1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C28H32N2O7S/c1-28(38(2,33)34,27(32)29-37-25-5-3-4-14-36-25)11-13-30-12-10-21-15-20(8-9-24(21)26(30)31)19-6-7-22-17-35-18-23(22)16-19/h6-10,12,15-16,25H,3-5,11,13-14,17-18H2,1-2H3,(H,29,32)/t25?,28-/m1/s1
InChIKeyNSIZLTYCEITPAB-MPSNESSQSA-N
MW540.64 g/mol
LogP3.47
Rot. Bonds8

About (2R)-4-[6-(1,3-dihydro-2-benzofuran-5-yl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

(2R)-4-[6-(1,3-dihydro-2-benzofuran-5-yl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (PubChem CID 129217681) has the molecular formula C28H32N2O7S and a molecular weight of 540.64 g/mol. Its IUPAC name is (2R)-4-[6-(1,3-dihydro-2-benzofuran-5-yl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.

Molecular Properties

Compound Name(2R)-4-[6-(1,3-dihydro-2-benzofuran-5-yl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
PubChem CID129217681
Molecular FormulaC28H32N2O7S
Molecular Weight540.64 g/mol
Exact Mass540.19
IUPAC Name(2R)-4-[6-(1,3-dihydro-2-benzofuran-5-yl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESC[C@@](CCn1ccc2cc(-c3ccc4c(c3)COC4)ccc2c1=O)(C(=O)NOC1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C28H32N2O7S/c1-28(38(2,33)34,27(32)29-37-25-5-3-4-14-36-25)11-13-30-12-10-21-15-20(8-9-24(21)26(30)31)19-6-7-22-17-35-18-23(22)16-19/h6-10,12,15-16,25H,3-5,11,13-14,17-18H2,1-2H3,(H,29,32)/t25?,28-/m1/s1
InChIKeyNSIZLTYCEITPAB-MPSNESSQSA-N
XLogP3.47
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-(1,3-dihydro-2-benzofuran-5-yl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The IUPAC name of (2R)-4-[6-(1,3-dihydro-2-benzofuran-5-yl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (CID 129217681) is (2R)-4-[6-(1,3-dihydro-2-benzofuran-5-yl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.
What is the SMILES notation for (2R)-4-[6-(1,3-dihydro-2-benzofuran-5-yl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The canonical SMILES for (2R)-4-[6-(1,3-dihydro-2-benzofuran-5-yl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is C[C@@](CCn1ccc2cc(-c3ccc4c(c3)COC4)ccc2c1=O)(C(=O)NOC1CCCCO1)S(C)(=O)=O.
What is the InChIKey of (2R)-4-[6-(1,3-dihydro-2-benzofuran-5-yl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The InChIKey is NSIZLTYCEITPAB-MPSNESSQSA-N. The full InChI is InChI=1S/C28H32N2O7S/c1-28(38(2,33)34,27(32)29-37-25-5-3-4-14-36-25)11-13-30-12-10-21-15-20(8-9-24(21)26(30)31)19-6-7-22-17-35-18-23(22)16-19/h6-10,12,15-16,25H,3-5,11,13-14,17-18H2,1-2H3,(H,29,32)/t25?,28-/m1/s1.
What are the key properties of (2R)-4-[6-(1,3-dihydro-2-benzofuran-5-yl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
(2R)-4-[6-(1,3-dihydro-2-benzofuran-5-yl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide has a molecular weight of 540.64 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-(1,3-dihydro-2-benzofuran-5-yl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is sourced from PubChem (CID 129217681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).