methyl (6aS,7R,10aS)-7-hydroxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate

C16H17NO4 — CID 101229135

IUPACmethyl (6aS,7R,10aS)-7-hydroxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate
SMILESCOC(=O)[C@@]12C(=O)N(C)c3ccccc3[C@@H]1CC=C[C@H]2O
InChIInChI=1S/C16H17NO4/c1-17-12-8-4-3-6-10(12)11-7-5-9-13(18)16(11,14(17)19)15(20)21-2/h3-6,8-9,11,13,18H,7H2,1-2H3/t11-,13+,16-/m0/s1
InChIKeyAIYKVJULEJGBEL-GHJWDPDVSA-N
MW287.31 g/mol
LogP1.23
Rot. Bonds1

About methyl (6aS,7R,10aS)-7-hydroxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate

methyl (6aS,7R,10aS)-7-hydroxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate (PubChem CID 101229135) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is methyl (6aS,7R,10aS)-7-hydroxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate.

Molecular Properties

Compound Namemethyl (6aS,7R,10aS)-7-hydroxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate
PubChem CID101229135
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Namemethyl (6aS,7R,10aS)-7-hydroxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate
SMILESCOC(=O)[C@@]12C(=O)N(C)c3ccccc3[C@@H]1CC=C[C@H]2O
InChIInChI=1S/C16H17NO4/c1-17-12-8-4-3-6-10(12)11-7-5-9-13(18)16(11,14(17)19)15(20)21-2/h3-6,8-9,11,13,18H,7H2,1-2H3/t11-,13+,16-/m0/s1
InChIKeyAIYKVJULEJGBEL-GHJWDPDVSA-N
XLogP1.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (6aS,7R,10aS)-7-hydroxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate with MolForge

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Related Compounds

methyl (6aR,10aS)-8,9-dimethoxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate
CID 101159667
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CID 122219444
11,12-dibromo-9,14-dimethyl-9,14-diazapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 15733007
trimethyl (2S,6S)-6-phenylcyclohex-4-ene-1,1,2-tricarboxylate
CID 10471938
methyl (3R)-1-methyl-2-oxo-3-propan-2-ylindole-3-carboxylate
CID 171828755
methyl (1R,2S,11R,12S)-9-methyl-10-oxo-9-azatetracyclo[10.2.2.02,11.03,8]hexadeca-3,5,7,13-tetraene-2-carboxylate
CID 11098517
methyl (3aS,4S)-1-oxo-4-phenyl-7,7a-dihydro-4H-indene-3a-carboxylate
CID 138975739
methyl 3-(1-methyl-2-oxo-3H-indol-3-yl)propanoate
CID 14956192
methyl 1'-methyl-2'-oxospiro[1,3-dihydroindole-2,3'-indole]-3-carboxylate
CID 102101964
methyl (1S,4R,8S,9S)-10,12-dioxotricyclo[6.2.2.04,9]dodec-5-ene-9-carboxylate
CID 102356416
4-hydroxy-1-methyl-4H-quinoline-2,3-dione
CID 90463059
methyl 1-cyclohexyl-2-oxo-3-(2-phenylethyl)azetidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (6aS,7R,10aS)-7-hydroxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate?
The IUPAC name of methyl (6aS,7R,10aS)-7-hydroxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate (CID 101229135) is methyl (6aS,7R,10aS)-7-hydroxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate.
What is the SMILES notation for methyl (6aS,7R,10aS)-7-hydroxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate?
The canonical SMILES for methyl (6aS,7R,10aS)-7-hydroxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate is COC(=O)[C@@]12C(=O)N(C)c3ccccc3[C@@H]1CC=C[C@H]2O.
What is the InChIKey of methyl (6aS,7R,10aS)-7-hydroxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate?
The InChIKey is AIYKVJULEJGBEL-GHJWDPDVSA-N. The full InChI is InChI=1S/C16H17NO4/c1-17-12-8-4-3-6-10(12)11-7-5-9-13(18)16(11,14(17)19)15(20)21-2/h3-6,8-9,11,13,18H,7H2,1-2H3/t11-,13+,16-/m0/s1.
What are the key properties of methyl (6aS,7R,10aS)-7-hydroxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate?
methyl (6aS,7R,10aS)-7-hydroxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate has a molecular weight of 287.31 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6aS,7R,10aS)-7-hydroxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate is sourced from PubChem (CID 101229135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).