(3S,8S)-8-[[(2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-(trifluoromethylsulfonyloxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid

C37H34F3N3O10S — CID 172771822

IUPAC(3S,8S)-8-[[(2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-(trifluoromethylsulfonyloxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccnc(C)c2C)cc1)NC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)O)O[C@@H](c1ccc(OS(=O)(=O)C(F)(F)F)cc1)CO3
InChIInChI=1S/C37H34F3N3O10S/c1-20-21(2)41-13-12-28(20)23-6-4-22(5-7-23)14-29(35(45)50-3)42-34(44)30-15-25-16-31-32(17-26(25)18-43(30)36(46)47)52-33(19-51-31)24-8-10-27(11-9-24)53-54(48,49)37(38,39)40/h4-13,16-17,29-30,33H,14-15,18-19H2,1-3H3,(H,42,44)(H,46,47)/t29-,30-,33+/m0/s1
InChIKeyNBECJDDGSXFXDW-WSZLSEGOSA-N
MW769.75 g/mol
LogP5.41
Rot. Bonds9

About (3S,8S)-8-[[(2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-(trifluoromethylsulfonyloxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid

(3S,8S)-8-[[(2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-(trifluoromethylsulfonyloxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid (PubChem CID 172771822) has the molecular formula C37H34F3N3O10S and a molecular weight of 769.75 g/mol. Its IUPAC name is (3S,8S)-8-[[(2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-(trifluoromethylsulfonyloxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name(3S,8S)-8-[[(2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-(trifluoromethylsulfonyloxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid
PubChem CID172771822
Molecular FormulaC37H34F3N3O10S
Molecular Weight769.75 g/mol
Exact Mass769.19
IUPAC Name(3S,8S)-8-[[(2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-(trifluoromethylsulfonyloxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccnc(C)c2C)cc1)NC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)O)O[C@@H](c1ccc(OS(=O)(=O)C(F)(F)F)cc1)CO3
InChIInChI=1S/C37H34F3N3O10S/c1-20-21(2)41-13-12-28(20)23-6-4-22(5-7-23)14-29(35(45)50-3)42-34(44)30-15-25-16-31-32(17-26(25)18-43(30)36(46)47)52-33(19-51-31)24-8-10-27(11-9-24)53-54(48,49)37(38,39)40/h4-13,16-17,29-30,33H,14-15,18-19H2,1-3H3,(H,42,44)(H,46,47)/t29-,30-,33+/m0/s1
InChIKeyNBECJDDGSXFXDW-WSZLSEGOSA-N
XLogP5.41
TPSA170.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.75
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (3S,8S)-8-[[(2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-(trifluoromethylsulfonyloxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8S)-8-[[(2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-(trifluoromethylsulfonyloxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid?
The IUPAC name of (3S,8S)-8-[[(2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-(trifluoromethylsulfonyloxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid (CID 172771822) is (3S,8S)-8-[[(2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-(trifluoromethylsulfonyloxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid.
What is the SMILES notation for (3S,8S)-8-[[(2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-(trifluoromethylsulfonyloxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid?
The canonical SMILES for (3S,8S)-8-[[(2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-(trifluoromethylsulfonyloxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid is COC(=O)[C@H](Cc1ccc(-c2ccnc(C)c2C)cc1)NC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)O)O[C@@H](c1ccc(OS(=O)(=O)C(F)(F)F)cc1)CO3.
What is the InChIKey of (3S,8S)-8-[[(2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-(trifluoromethylsulfonyloxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid?
The InChIKey is NBECJDDGSXFXDW-WSZLSEGOSA-N. The full InChI is InChI=1S/C37H34F3N3O10S/c1-20-21(2)41-13-12-28(20)23-6-4-22(5-7-23)14-29(35(45)50-3)42-34(44)30-15-25-16-31-32(17-26(25)18-43(30)36(46)47)52-33(19-51-31)24-8-10-27(11-9-24)53-54(48,49)37(38,39)40/h4-13,16-17,29-30,33H,14-15,18-19H2,1-3H3,(H,42,44)(H,46,47)/t29-,30-,33+/m0/s1.
What are the key properties of (3S,8S)-8-[[(2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-(trifluoromethylsulfonyloxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid?
(3S,8S)-8-[[(2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-(trifluoromethylsulfonyloxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid has a molecular weight of 769.75 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S)-8-[[(2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-(trifluoromethylsulfonyloxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid is sourced from PubChem (CID 172771822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).