1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1,8-dicarboxylate

C31H27F3N2O5 — CID 11295996

IUPAC1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1,8-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@@H]1[C@@H](CCN1C(=O)OCc1ccccc1)[C@H](/C=C/c1ccccc1)N2C(=O)C(F)(F)F
InChIInChI=1S/C31H27F3N2O5/c1-40-28(37)22-13-15-26-24(18-22)27-23(16-17-35(27)30(39)41-19-21-10-6-3-7-11-21)25(36(26)29(38)31(32,33)34)14-12-20-8-4-2-5-9-20/h2-15,18,23,25,27H,16-17,19H2,1H3/b14-12+/t23-,25-,27-/m0/s1
InChIKeyIDYQGGNSLQXNCQ-KRMFFUQWSA-N
MW564.56 g/mol
LogP6.16
Rot. Bonds5

About 1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1,8-dicarboxylate

1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1,8-dicarboxylate (PubChem CID 11295996) has the molecular formula C31H27F3N2O5 and a molecular weight of 564.56 g/mol. Its IUPAC name is 1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1,8-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1,8-dicarboxylate
PubChem CID11295996
Molecular FormulaC31H27F3N2O5
Molecular Weight564.56 g/mol
Exact Mass564.19
IUPAC Name1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1,8-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@@H]1[C@@H](CCN1C(=O)OCc1ccccc1)[C@H](/C=C/c1ccccc1)N2C(=O)C(F)(F)F
InChIInChI=1S/C31H27F3N2O5/c1-40-28(37)22-13-15-26-24(18-22)27-23(16-17-35(27)30(39)41-19-21-10-6-3-7-11-21)25(36(26)29(38)31(32,33)34)14-12-20-8-4-2-5-9-20/h2-15,18,23,25,27H,16-17,19H2,1H3/b14-12+/t23-,25-,27-/m0/s1
InChIKeyIDYQGGNSLQXNCQ-KRMFFUQWSA-N
XLogP6.16
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.56
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1,8-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1,8-dicarboxylate?
The IUPAC name of 1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1,8-dicarboxylate (CID 11295996) is 1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1,8-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1,8-dicarboxylate?
The canonical SMILES for 1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1,8-dicarboxylate is COC(=O)c1ccc2c(c1)[C@@H]1[C@@H](CCN1C(=O)OCc1ccccc1)[C@H](/C=C/c1ccccc1)N2C(=O)C(F)(F)F.
What is the InChIKey of 1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1,8-dicarboxylate?
The InChIKey is IDYQGGNSLQXNCQ-KRMFFUQWSA-N. The full InChI is InChI=1S/C31H27F3N2O5/c1-40-28(37)22-13-15-26-24(18-22)27-23(16-17-35(27)30(39)41-19-21-10-6-3-7-11-21)25(36(26)29(38)31(32,33)34)14-12-20-8-4-2-5-9-20/h2-15,18,23,25,27H,16-17,19H2,1H3/b14-12+/t23-,25-,27-/m0/s1.
What are the key properties of 1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1,8-dicarboxylate?
1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1,8-dicarboxylate has a molecular weight of 564.56 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1,8-dicarboxylate is sourced from PubChem (CID 11295996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).