tetramethyl 5'-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]-4'-methoxy-6',6'-dimethylspiro[1,3-dithiole-2,10'-thiopyrano[2,3-c][1,5]naphthyridine]-4,5,8',9'-tetracarboxylate

C30H29N3O12S3 — CID 91613270

About tetramethyl 5'-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]-4'-methoxy-6',6'-dimethylspiro[1,3-dithiole-2,10'-thiopyrano[2,3-c][1,5]naphthyridine]-4,5,8',9'-tetracarboxylate

tetramethyl 5'-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]-4'-methoxy-6',6'-dimethylspiro[1,3-dithiole-2,10'-thiopyrano[2,3-c][1,5]naphthyridine]-4,5,8',9'-tetracarboxylate (PubChem CID 91613270) has the molecular formula C30H29N3O12S3 and a molecular weight of 719.77 g/mol. Its IUPAC name is tetramethyl 5'-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]-4'-methoxy-6',6'-dimethylspiro[1,3-dithiole-2,10'-thiopyrano[2,3-c][1,5]naphthyridine]-4,5,8',9'-tetracarboxylate.

Molecular Properties

• Compound Name: tetramethyl 5'-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]-4'-methoxy-6',6'-dimethylspiro[1,3-dithiole-2,10'-thiopyrano[2,3-c][1,5]naphthyridine]-4,5,8',9'-tetracarboxylate
• PubChem CID: 91613270
• Molecular Formula: C30H29N3O12S3
• Molecular Weight: 719.77 g/mol
• Exact Mass: 719.09
• IUPAC Name: tetramethyl 5'-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]-4'-methoxy-6',6'-dimethylspiro[1,3-dithiole-2,10'-thiopyrano[2,3-c][1,5]naphthyridine]-4,5,8',9'-tetracarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2nccc(OC)c2N(C(=O)Cn2c(O)ccc2O)C1(C)C
• InChI: InChI=1S/C30H29N3O12S3/c1-29(2)24-17(19-20(13(41-3)10-11-31-19)33(29)16(36)12-32-14(34)8-9-15(32)35)30(18(25(37)42-4)21(46-24)26(38)43-5)47-22(27(39)44-6)23(48-30)28(40)45-7/h8-11,34-35H,12H2,1-7H3
• InChIKey: VYZHFRSTDCGIJV-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 193.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.77
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetramethyl 5'-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]-4'-methoxy-6',6'-dimethylspiro[1,3-dithiole-2,10'-thiopyrano[2,3-c][1,5]naphthyridine]-4,5,8',9'-tetracarboxylate?

The IUPAC name of tetramethyl 5'-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]-4'-methoxy-6',6'-dimethylspiro[1,3-dithiole-2,10'-thiopyrano[2,3-c][1,5]naphthyridine]-4,5,8',9'-tetracarboxylate (CID 91613270) is tetramethyl 5'-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]-4'-methoxy-6',6'-dimethylspiro[1,3-dithiole-2,10'-thiopyrano[2,3-c][1,5]naphthyridine]-4,5,8',9'-tetracarboxylate.

What is the SMILES notation for tetramethyl 5'-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]-4'-methoxy-6',6'-dimethylspiro[1,3-dithiole-2,10'-thiopyrano[2,3-c][1,5]naphthyridine]-4,5,8',9'-tetracarboxylate?

The canonical SMILES for tetramethyl 5'-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]-4'-methoxy-6',6'-dimethylspiro[1,3-dithiole-2,10'-thiopyrano[2,3-c][1,5]naphthyridine]-4,5,8',9'-tetracarboxylate is COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2nccc(OC)c2N(C(=O)Cn2c(O)ccc2O)C1(C)C.

What is the InChIKey of tetramethyl 5'-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]-4'-methoxy-6',6'-dimethylspiro[1,3-dithiole-2,10'-thiopyrano[2,3-c][1,5]naphthyridine]-4,5,8',9'-tetracarboxylate?

The InChIKey is VYZHFRSTDCGIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O12S3/c1-29(2)24-17(19-20(13(41-3)10-11-31-19)33(29)16(36)12-32-14(34)8-9-15(32)35)30(18(25(37)42-4)21(46-24)26(38)43-5)47-22(27(39)44-6)23(48-30)28(40)45-7/h8-11,34-35H,12H2,1-7H3.

What are the key properties of tetramethyl 5'-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]-4'-methoxy-6',6'-dimethylspiro[1,3-dithiole-2,10'-thiopyrano[2,3-c][1,5]naphthyridine]-4,5,8',9'-tetracarboxylate?

tetramethyl 5'-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]-4'-methoxy-6',6'-dimethylspiro[1,3-dithiole-2,10'-thiopyrano[2,3-c][1,5]naphthyridine]-4,5,8',9'-tetracarboxylate has a molecular weight of 719.77 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tetramethyl 5'-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]-4'-methoxy-6',6'-dimethylspiro[1,3-dithiole-2,10'-thiopyrano[2,3-c][1,5]naphthyridine]-4,5,8',9'-tetracarboxylate is sourced from PubChem (CID 91613270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).