tetramethyl 6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-7'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

C31H30N2O12S3 — CID 3114381

IUPACtetramethyl 6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-7'-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=C2c2cccc(OC)c2N(C(=O)CN2C(=O)CCC2=O)C1(C)C
InChIInChI=1S/C31H30N2O12S3/c1-30(2)25-19(14-9-8-10-15(41-3)21(14)33(30)18(36)13-32-16(34)11-12-17(32)35)31(20(26(37)42-4)22(46-25)27(38)43-5)47-23(28(39)44-6)24(48-31)29(40)45-7/h8-10H,11-13H2,1-7H3
InChIKeyAQFSTZWCFIWEMA-UHFFFAOYSA-N
MW718.78 g/mol
LogP2.76
Rot. Bonds7

About tetramethyl 6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-7'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

tetramethyl 6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-7'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 3114381) has the molecular formula C31H30N2O12S3 and a molecular weight of 718.78 g/mol. Its IUPAC name is tetramethyl 6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-7'-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-(2,5-dioxopyrrolidin-1-yl)acetyl]-7'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
PubChem CID3114381
Molecular FormulaC31H30N2O12S3
Molecular Weight718.78 g/mol
Exact Mass718.10
IUPAC Nametetramethyl 6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-7'-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=C2c2cccc(OC)c2N(C(=O)CN2C(=O)CCC2=O)C1(C)C
InChIInChI=1S/C31H30N2O12S3/c1-30(2)25-19(14-9-8-10-15(41-3)21(14)33(30)18(36)13-32-16(34)11-12-17(32)35)31(20(26(37)42-4)22(46-25)27(38)43-5)47-23(28(39)44-6)24(48-31)29(40)45-7/h8-10H,11-13H2,1-7H3
InChIKeyAQFSTZWCFIWEMA-UHFFFAOYSA-N
XLogP2.76
TPSA172.12 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.78
LogP ≤ 52.76
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-(2,5-dioxopyrrolidin-1-yl)acetyl]-7'-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-(2,5-dioxopyrrolidin-1-yl)acetyl]-7'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 3114381) is tetramethyl 6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-7'-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-(2,5-dioxopyrrolidin-1-yl)acetyl]-7'-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-(2,5-dioxopyrrolidin-1-yl)acetyl]-7'-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=C2c2cccc(OC)c2N(C(=O)CN2C(=O)CCC2=O)C1(C)C.
What is the InChIKey of tetramethyl 6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-7'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The InChIKey is AQFSTZWCFIWEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O12S3/c1-30(2)25-19(14-9-8-10-15(41-3)21(14)33(30)18(36)13-32-16(34)11-12-17(32)35)31(20(26(37)42-4)22(46-25)27(38)43-5)47-23(28(39)44-6)24(48-31)29(40)45-7/h8-10H,11-13H2,1-7H3.
What are the key properties of tetramethyl 6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-7'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
tetramethyl 6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-7'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate has a molecular weight of 718.78 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-7'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is sourced from PubChem (CID 3114381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).