1-O'-benzyl 9-O-methyl (2R,3S,6R,7S,8S)-1-ethenyl-7-(hydroxymethyl)spiro[9-azatricyclo[4.4.0.02,8]dec-4-ene-3,4'-quinoline]-1',9-dicarboxylate

C30H30N2O5 — CID 102377317

IUPAC1-O'-benzyl 9-O-methyl (2R,3S,6R,7S,8S)-1-ethenyl-7-(hydroxymethyl)spiro[9-azatricyclo[4.4.0.02,8]dec-4-ene-3,4'-quinoline]-1',9-dicarboxylate
SMILESC=CC12CN(C(=O)OC)[C@@H]3[C@@H](CO)[C@H]1C=C[C@]1(C=CN(C(=O)OCc4ccccc4)c4ccccc41)[C@@H]32
InChIInChI=1S/C30H30N2O5/c1-3-29-19-32(27(34)36-2)25-21(17-33)22(29)13-14-30(26(25)29)15-16-31(24-12-8-7-11-23(24)30)28(35)37-18-20-9-5-4-6-10-20/h3-16,21-22,25-26,33H,1,17-19H2,2H3/t21-,22+,25+,26-,29?,30+/m0/s1
InChIKeyPMYNNQGAJOKTJY-GZRUXTJASA-N
MW498.58 g/mol
LogP4.64
Rot. Bonds4

About 1-O'-benzyl 9-O-methyl (2R,3S,6R,7S,8S)-1-ethenyl-7-(hydroxymethyl)spiro[9-azatricyclo[4.4.0.02,8]dec-4-ene-3,4'-quinoline]-1',9-dicarboxylate

1-O'-benzyl 9-O-methyl (2R,3S,6R,7S,8S)-1-ethenyl-7-(hydroxymethyl)spiro[9-azatricyclo[4.4.0.02,8]dec-4-ene-3,4'-quinoline]-1',9-dicarboxylate (PubChem CID 102377317) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is 1-O'-benzyl 9-O-methyl (2R,3S,6R,7S,8S)-1-ethenyl-7-(hydroxymethyl)spiro[9-azatricyclo[4.4.0.02,8]dec-4-ene-3,4'-quinoline]-1',9-dicarboxylate.

Molecular Properties

Compound Name1-O'-benzyl 9-O-methyl (2R,3S,6R,7S,8S)-1-ethenyl-7-(hydroxymethyl)spiro[9-azatricyclo[4.4.0.02,8]dec-4-ene-3,4'-quinoline]-1',9-dicarboxylate
PubChem CID102377317
Molecular FormulaC30H30N2O5
Molecular Weight498.58 g/mol
Exact Mass498.22
IUPAC Name1-O'-benzyl 9-O-methyl (2R,3S,6R,7S,8S)-1-ethenyl-7-(hydroxymethyl)spiro[9-azatricyclo[4.4.0.02,8]dec-4-ene-3,4'-quinoline]-1',9-dicarboxylate
SMILESC=CC12CN(C(=O)OC)[C@@H]3[C@@H](CO)[C@H]1C=C[C@]1(C=CN(C(=O)OCc4ccccc4)c4ccccc41)[C@@H]32
InChIInChI=1S/C30H30N2O5/c1-3-29-19-32(27(34)36-2)25-21(17-33)22(29)13-14-30(26(25)29)15-16-31(24-12-8-7-11-23(24)30)28(35)37-18-20-9-5-4-6-10-20/h3-16,21-22,25-26,33H,1,17-19H2,2H3/t21-,22+,25+,26-,29?,30+/m0/s1
InChIKeyPMYNNQGAJOKTJY-GZRUXTJASA-N
XLogP4.64
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-O'-benzyl 9-O-methyl (2R,3S,6R,7S,8S)-1-ethenyl-7-(hydroxymethyl)spiro[9-azatricyclo[4.4.0.02,8]dec-4-ene-3,4'-quinoline]-1',9-dicarboxylate with MolForge

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Related Compounds

methyl (1R,2S,3R,6S,7R,8S)-7-bromo-1-ethenyl-4-methoxy-1'-(methoxymethyl)-2'-oxospiro[9-azatricyclo[4.4.0.02,8]dec-4-ene-3,3'-indole]-9-carboxylate
CID 10939888
benzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98299558
benzyl 2-(hydroxymethyl)-5-azaspiro[2.3]hexane-5-carboxylate
CID 130138481
1-O-benzyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 21054036
1-O-benzyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 95180475
3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 68530600
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
1-O-benzyl 2-O-methyl (2S,5R)-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15382863
1-O-benzyl 3-O-methyl (3R,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate
CID 71225946
5-(hydroxymethyl)-3-phenylmethoxycarbonyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
CID 167730341
benzyl (1R,2S,6R,7S)-9-(hydroxymethyl)-4-azatricyclo[5.3.0.02,6]decane-4-carboxylate
CID 162343225
1-O-benzyl 2-O-methyl 3-formyl-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 139490475

Frequently Asked Questions

What is the IUPAC name of 1-O'-benzyl 9-O-methyl (2R,3S,6R,7S,8S)-1-ethenyl-7-(hydroxymethyl)spiro[9-azatricyclo[4.4.0.02,8]dec-4-ene-3,4'-quinoline]-1',9-dicarboxylate?
The IUPAC name of 1-O'-benzyl 9-O-methyl (2R,3S,6R,7S,8S)-1-ethenyl-7-(hydroxymethyl)spiro[9-azatricyclo[4.4.0.02,8]dec-4-ene-3,4'-quinoline]-1',9-dicarboxylate (CID 102377317) is 1-O'-benzyl 9-O-methyl (2R,3S,6R,7S,8S)-1-ethenyl-7-(hydroxymethyl)spiro[9-azatricyclo[4.4.0.02,8]dec-4-ene-3,4'-quinoline]-1',9-dicarboxylate.
What is the SMILES notation for 1-O'-benzyl 9-O-methyl (2R,3S,6R,7S,8S)-1-ethenyl-7-(hydroxymethyl)spiro[9-azatricyclo[4.4.0.02,8]dec-4-ene-3,4'-quinoline]-1',9-dicarboxylate?
The canonical SMILES for 1-O'-benzyl 9-O-methyl (2R,3S,6R,7S,8S)-1-ethenyl-7-(hydroxymethyl)spiro[9-azatricyclo[4.4.0.02,8]dec-4-ene-3,4'-quinoline]-1',9-dicarboxylate is C=CC12CN(C(=O)OC)[C@@H]3[C@@H](CO)[C@H]1C=C[C@]1(C=CN(C(=O)OCc4ccccc4)c4ccccc41)[C@@H]32.
What is the InChIKey of 1-O'-benzyl 9-O-methyl (2R,3S,6R,7S,8S)-1-ethenyl-7-(hydroxymethyl)spiro[9-azatricyclo[4.4.0.02,8]dec-4-ene-3,4'-quinoline]-1',9-dicarboxylate?
The InChIKey is PMYNNQGAJOKTJY-GZRUXTJASA-N. The full InChI is InChI=1S/C30H30N2O5/c1-3-29-19-32(27(34)36-2)25-21(17-33)22(29)13-14-30(26(25)29)15-16-31(24-12-8-7-11-23(24)30)28(35)37-18-20-9-5-4-6-10-20/h3-16,21-22,25-26,33H,1,17-19H2,2H3/t21-,22+,25+,26-,29?,30+/m0/s1.
What are the key properties of 1-O'-benzyl 9-O-methyl (2R,3S,6R,7S,8S)-1-ethenyl-7-(hydroxymethyl)spiro[9-azatricyclo[4.4.0.02,8]dec-4-ene-3,4'-quinoline]-1',9-dicarboxylate?
1-O'-benzyl 9-O-methyl (2R,3S,6R,7S,8S)-1-ethenyl-7-(hydroxymethyl)spiro[9-azatricyclo[4.4.0.02,8]dec-4-ene-3,4'-quinoline]-1',9-dicarboxylate has a molecular weight of 498.58 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-benzyl 9-O-methyl (2R,3S,6R,7S,8S)-1-ethenyl-7-(hydroxymethyl)spiro[9-azatricyclo[4.4.0.02,8]dec-4-ene-3,4'-quinoline]-1',9-dicarboxylate is sourced from PubChem (CID 102377317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).