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

C29H28N2O4 — CID 11784635

IUPAC1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[(E)-2-phenylethenyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@@H]1[C@@H](CCN1C(=O)OCc1ccccc1)[C@H](/C=C/c1ccccc1)N2
InChIInChI=1S/C29H28N2O4/c1-34-28(32)22-13-15-26-24(18-22)27-23(25(30-26)14-12-20-8-4-2-5-9-20)16-17-31(27)29(33)35-19-21-10-6-3-7-11-21/h2-15,18,23,25,27,30H,16-17,19H2,1H3/b14-12+/t23-,25-,27-/m0/s1
InChIKeyLFKUDNAUOMBNEK-KRMFFUQWSA-N
MW468.55 g/mol
LogP5.68
Rot. Bonds5

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

1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[(E)-2-phenylethenyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate (PubChem CID 11784635) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is 1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[(E)-2-phenylethenyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[(E)-2-phenylethenyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate
PubChem CID11784635
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[(E)-2-phenylethenyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@@H]1[C@@H](CCN1C(=O)OCc1ccccc1)[C@H](/C=C/c1ccccc1)N2
InChIInChI=1S/C29H28N2O4/c1-34-28(32)22-13-15-26-24(18-22)27-23(25(30-26)14-12-20-8-4-2-5-9-20)16-17-31(27)29(33)35-19-21-10-6-3-7-11-21/h2-15,18,23,25,27,30H,16-17,19H2,1H3/b14-12+/t23-,25-,27-/m0/s1
InChIKeyLFKUDNAUOMBNEK-KRMFFUQWSA-N
XLogP5.68
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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ethyl 4-[(2,3-dihydro-1H-indol-1-ylcarbonyl)amino]benzoate
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ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate
CID 1106361
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CID 16029918
Ethyl 4-[2-(3,3-dimethyl-2-oxo-2,3-dihydro-1H-indol-1-YL)acetamido]benzoate
CID 16031627
ethyl (3aS,4S,9bS)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
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Propyl 4-{[(7-hydroxy-5-oxo-2,3-dihydro-1H,5H-pyrido[3,2,1-IJ]quinolin-6-YL)carbonyl]amino}benzoate
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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]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate?
The IUPAC name of 1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[(E)-2-phenylethenyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate (CID 11784635) is 1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[(E)-2-phenylethenyl]-2,3,3a,4,5,9b-hexahydropyrrolo[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]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate?
The canonical SMILES for 1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[(E)-2-phenylethenyl]-2,3,3a,4,5,9b-hexahydropyrrolo[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)N2.
What is the InChIKey of 1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[(E)-2-phenylethenyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate?
The InChIKey is LFKUDNAUOMBNEK-KRMFFUQWSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-34-28(32)22-13-15-26-24(18-22)27-23(25(30-26)14-12-20-8-4-2-5-9-20)16-17-31(27)29(33)35-19-21-10-6-3-7-11-21/h2-15,18,23,25,27,30H,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]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate?
1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[(E)-2-phenylethenyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate has a molecular weight of 468.55 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 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]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate is sourced from PubChem (CID 11784635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).