methyl (6aR,10aS)-8,9-dimethoxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate

C18H21NO5 — CID 101159667

IUPACmethyl (6aR,10aS)-8,9-dimethoxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate
SMILESCOC(=O)[C@]12CC(OC)=C(OC)C[C@H]1c1ccccc1N(C)C2=O
InChIInChI=1S/C18H21NO5/c1-19-13-8-6-5-7-11(13)12-9-14(22-2)15(23-3)10-18(12,16(19)20)17(21)24-4/h5-8,12H,9-10H2,1-4H3/t12-,18+/m0/s1
InChIKeyFOJHUGPYNSSCQD-KPZWWZAWSA-N
MW331.37 g/mol
LogP2.20
Rot. Bonds3

About methyl (6aR,10aS)-8,9-dimethoxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate

methyl (6aR,10aS)-8,9-dimethoxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate (PubChem CID 101159667) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl (6aR,10aS)-8,9-dimethoxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate.

Molecular Properties

Compound Namemethyl (6aR,10aS)-8,9-dimethoxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate
PubChem CID101159667
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Namemethyl (6aR,10aS)-8,9-dimethoxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate
SMILESCOC(=O)[C@]12CC(OC)=C(OC)C[C@H]1c1ccccc1N(C)C2=O
InChIInChI=1S/C18H21NO5/c1-19-13-8-6-5-7-11(13)12-9-14(22-2)15(23-3)10-18(12,16(19)20)17(21)24-4/h5-8,12H,9-10H2,1-4H3/t12-,18+/m0/s1
InChIKeyFOJHUGPYNSSCQD-KPZWWZAWSA-N
XLogP2.20
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (6aR,10aS)-8,9-dimethoxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate with MolForge

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Related Compounds

methyl (6aS,7R,10aS)-7-hydroxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate
CID 101229135
methyl 3-(9H-fluoren-9-yl)-1-hydroxy-2,5-dioxopyrrolidine-3-carboxylate
CID 66957986
methyl (3S)-3-[(3S)-3-methoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate
CID 122219444
4-(methoxyamino)-1-methyl-3,4-dihydroquinolin-2-one
CID 82706106
methyl (3R)-1-methyl-2-oxo-3-propan-2-ylindole-3-carboxylate
CID 171828755
N,1-dimethyl-2-oxo-N-(1-phenylethyl)-3,4-dihydroquinoline-4-carboxamide
CID 146123830
methyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
CID 89472289
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
dimethyl 9-methyl-9-azapentacyclo[8.5.0.02,12.03,8.011,13]pentadeca-3,5,7-triene-10,11-dicarboxylate
CID 101192402
4-(2-bromo-6-fluoroanilino)-1-methyl-3,4-dihydroquinolin-2-one
CID 107598216
methyl (3S)-3-(3,4-dimethoxyphenyl)-1-methyl-2-oxoindole-3-carboxylate
CID 102310906
1-methyl-2-oxo-N-propyl-3,4-dihydroquinoline-4-carboxamide
CID 110702951

Frequently Asked Questions

What is the IUPAC name of methyl (6aR,10aS)-8,9-dimethoxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate?
The IUPAC name of methyl (6aR,10aS)-8,9-dimethoxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate (CID 101159667) is methyl (6aR,10aS)-8,9-dimethoxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate.
What is the SMILES notation for methyl (6aR,10aS)-8,9-dimethoxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate?
The canonical SMILES for methyl (6aR,10aS)-8,9-dimethoxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate is COC(=O)[C@]12CC(OC)=C(OC)C[C@H]1c1ccccc1N(C)C2=O.
What is the InChIKey of methyl (6aR,10aS)-8,9-dimethoxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate?
The InChIKey is FOJHUGPYNSSCQD-KPZWWZAWSA-N. The full InChI is InChI=1S/C18H21NO5/c1-19-13-8-6-5-7-11(13)12-9-14(22-2)15(23-3)10-18(12,16(19)20)17(21)24-4/h5-8,12H,9-10H2,1-4H3/t12-,18+/m0/s1.
What are the key properties of methyl (6aR,10aS)-8,9-dimethoxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate?
methyl (6aR,10aS)-8,9-dimethoxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6aR,10aS)-8,9-dimethoxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate is sourced from PubChem (CID 101159667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).