1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate

C24H35N3O6S — CID 59237249

IUPAC1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate
SMILESCCOC(=O)c1c(NS(C)(=O)=O)c2nc3c(cc2n1C(=O)OC(C)(C)C)CC(C(C)(C)C)CC3
InChIInChI=1S/C24H35N3O6S/c1-9-32-21(28)20-19(26-34(8,30)31)18-17(27(20)22(29)33-24(5,6)7)13-14-12-15(23(2,3)4)10-11-16(14)25-18/h13,15,26H,9-12H2,1-8H3
InChIKeyXTDNQFDZVLONLM-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.52
Rot. Bonds4

About 1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate (PubChem CID 59237249) has the molecular formula C24H35N3O6S and a molecular weight of 493.63 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate
PubChem CID59237249
Molecular FormulaC24H35N3O6S
Molecular Weight493.63 g/mol
Exact Mass493.22
IUPAC Name1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate
SMILESCCOC(=O)c1c(NS(C)(=O)=O)c2nc3c(cc2n1C(=O)OC(C)(C)C)CC(C(C)(C)C)CC3
InChIInChI=1S/C24H35N3O6S/c1-9-32-21(28)20-19(26-34(8,30)31)18-17(27(20)22(29)33-24(5,6)7)13-14-12-15(23(2,3)4)10-11-16(14)25-18/h13,15,26H,9-12H2,1-8H3
InChIKeyXTDNQFDZVLONLM-UHFFFAOYSA-N
XLogP4.52
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate (CID 59237249) is 1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate is CCOC(=O)c1c(NS(C)(=O)=O)c2nc3c(cc2n1C(=O)OC(C)(C)C)CC(C(C)(C)C)CC3.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate?
The InChIKey is XTDNQFDZVLONLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O6S/c1-9-32-21(28)20-19(26-34(8,30)31)18-17(27(20)22(29)33-24(5,6)7)13-14-12-15(23(2,3)4)10-11-16(14)25-18/h13,15,26H,9-12H2,1-8H3.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate has a molecular weight of 493.63 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate is sourced from PubChem (CID 59237249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).