methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]propanoate

C19H21NO6S — CID 11025593

IUPACmethyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]propanoate
SMILESCOC(=O)CC[C@@]12C=CC(=O)C[C@@H]1CCN(S(=O)(=O)c1ccccc1)C2=O
InChIInChI=1S/C19H21NO6S/c1-26-17(22)8-11-19-10-7-15(21)13-14(19)9-12-20(18(19)23)27(24,25)16-5-3-2-4-6-16/h2-7,10,14H,8-9,11-13H2,1H3/t14-,19-/m0/s1
InChIKeyLKEWLLZZQUFQLR-LIRRHRJNSA-N
MW391.45 g/mol
LogP1.69
Rot. Bonds5

About methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]propanoate

methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]propanoate (PubChem CID 11025593) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]propanoate
PubChem CID11025593
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Namemethyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]propanoate
SMILESCOC(=O)CC[C@@]12C=CC(=O)C[C@@H]1CCN(S(=O)(=O)c1ccccc1)C2=O
InChIInChI=1S/C19H21NO6S/c1-26-17(22)8-11-19-10-7-15(21)13-14(19)9-12-20(18(19)23)27(24,25)16-5-3-2-4-6-16/h2-7,10,14H,8-9,11-13H2,1H3/t14-,19-/m0/s1
InChIKeyLKEWLLZZQUFQLR-LIRRHRJNSA-N
XLogP1.69
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]propanoate?
The IUPAC name of methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]propanoate (CID 11025593) is methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]propanoate.
What is the SMILES notation for methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]propanoate?
The canonical SMILES for methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]propanoate is COC(=O)CC[C@@]12C=CC(=O)C[C@@H]1CCN(S(=O)(=O)c1ccccc1)C2=O.
What is the InChIKey of methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]propanoate?
The InChIKey is LKEWLLZZQUFQLR-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-26-17(22)8-11-19-10-7-15(21)13-14(19)9-12-20(18(19)23)27(24,25)16-5-3-2-4-6-16/h2-7,10,14H,8-9,11-13H2,1H3/t14-,19-/m0/s1.
What are the key properties of methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]propanoate?
methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]propanoate has a molecular weight of 391.45 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]propanoate is sourced from PubChem (CID 11025593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).