tetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-9'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

C36H32N2O12S3 — CID 3120696

IUPACtetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-9'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(OC)ccc2N(C(=O)C(C)N2C(=O)c3ccccc3C2=O)C1(C)C
InChIInChI=1S/C36H32N2O12S3/c1-16(37-29(40)18-11-9-10-12-19(18)30(37)41)28(39)38-21-14-13-17(46-4)15-20(21)22-27(35(38,2)3)51-24(32(43)48-6)23(31(42)47-5)36(22)52-25(33(44)49-7)26(53-36)34(45)50-8/h9-16H,1-8H3
InChIKeyFBBKCPRAVIQGGB-UHFFFAOYSA-N
MW780.85 g/mol
LogP4.30
Rot. Bonds7

About tetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-9'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

tetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-9'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 3120696) has the molecular formula C36H32N2O12S3 and a molecular weight of 780.85 g/mol. Its IUPAC name is tetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-9'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-9'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
PubChem CID3120696
Molecular FormulaC36H32N2O12S3
Molecular Weight780.85 g/mol
Exact Mass780.11
IUPAC Nametetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-9'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(OC)ccc2N(C(=O)C(C)N2C(=O)c3ccccc3C2=O)C1(C)C
InChIInChI=1S/C36H32N2O12S3/c1-16(37-29(40)18-11-9-10-12-19(18)30(37)41)28(39)38-21-14-13-17(46-4)15-20(21)22-27(35(38,2)3)51-24(32(43)48-6)23(31(42)47-5)36(22)52-25(33(44)49-7)26(53-36)34(45)50-8/h9-16H,1-8H3
InChIKeyFBBKCPRAVIQGGB-UHFFFAOYSA-N
XLogP4.30
TPSA172.12 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.85
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-9'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The IUPAC name of tetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-9'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 3120696) is tetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-9'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.
What is the SMILES notation for tetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-9'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The canonical SMILES for tetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-9'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(OC)ccc2N(C(=O)C(C)N2C(=O)c3ccccc3C2=O)C1(C)C.
What is the InChIKey of tetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-9'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The InChIKey is FBBKCPRAVIQGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O12S3/c1-16(37-29(40)18-11-9-10-12-19(18)30(37)41)28(39)38-21-14-13-17(46-4)15-20(21)22-27(35(38,2)3)51-24(32(43)48-6)23(31(42)47-5)36(22)52-25(33(44)49-7)26(53-36)34(45)50-8/h9-16H,1-8H3.
What are the key properties of tetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-9'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
tetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-9'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate has a molecular weight of 780.85 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-9'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is sourced from PubChem (CID 3120696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).