3-O-tert-butyl 8-O-methyl 1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate

C26H28N2O6 — CID 10647824

IUPAC3-O-tert-butyl 8-O-methyl 1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate
SMILESCOC(=O)c1cnc2c(OCc3ccccc3)cc3c(c2c1)C(CO)CN3C(=O)OC(C)(C)C
InChIInChI=1S/C26H28N2O6/c1-26(2,3)34-25(31)28-13-18(14-29)22-19-10-17(24(30)32-4)12-27-23(19)21(11-20(22)28)33-15-16-8-6-5-7-9-16/h5-12,18,29H,13-15H2,1-4H3
InChIKeyMHROPGCGVIKQDL-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.43
Rot. Bonds5

About 3-O-tert-butyl 8-O-methyl 1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate

3-O-tert-butyl 8-O-methyl 1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate (PubChem CID 10647824) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is 3-O-tert-butyl 8-O-methyl 1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 8-O-methyl 1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate
PubChem CID10647824
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name3-O-tert-butyl 8-O-methyl 1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate
SMILESCOC(=O)c1cnc2c(OCc3ccccc3)cc3c(c2c1)C(CO)CN3C(=O)OC(C)(C)C
InChIInChI=1S/C26H28N2O6/c1-26(2,3)34-25(31)28-13-18(14-29)22-19-10-17(24(30)32-4)12-27-23(19)21(11-20(22)28)33-15-16-8-6-5-7-9-16/h5-12,18,29H,13-15H2,1-4H3
InChIKeyMHROPGCGVIKQDL-UHFFFAOYSA-N
XLogP4.43
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 8-O-methyl 1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 8-O-methyl 1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate (CID 10647824) is 3-O-tert-butyl 8-O-methyl 1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 8-O-methyl 1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 8-O-methyl 1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate is COC(=O)c1cnc2c(OCc3ccccc3)cc3c(c2c1)C(CO)CN3C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 8-O-methyl 1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate?
The InChIKey is MHROPGCGVIKQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-26(2,3)34-25(31)28-13-18(14-29)22-19-10-17(24(30)32-4)12-27-23(19)21(11-20(22)28)33-15-16-8-6-5-7-9-16/h5-12,18,29H,13-15H2,1-4H3.
What are the key properties of 3-O-tert-butyl 8-O-methyl 1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate?
3-O-tert-butyl 8-O-methyl 1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate has a molecular weight of 464.52 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 8-O-methyl 1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate is sourced from PubChem (CID 10647824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).