methyl (6aR,10S,10aR)-10-methoxy-5-methyl-6-oxo-7,10-dihydro-6aH-phenanthridine-10a-carboxylate

C17H19NO4 — CID 135010525

IUPACmethyl (6aR,10S,10aR)-10-methoxy-5-methyl-6-oxo-7,10-dihydro-6aH-phenanthridine-10a-carboxylate
SMILESCOC(=O)[C@@]12c3ccccc3N(C)C(=O)[C@@H]1CC=C[C@@H]2OC
InChIInChI=1S/C17H19NO4/c1-18-13-9-5-4-7-11(13)17(16(20)22-3)12(15(18)19)8-6-10-14(17)21-2/h4-7,9-10,12,14H,8H2,1-3H3/t12-,14-,17-/m0/s1
InChIKeyFDVKVQHYOXMBTA-JDFRZJQESA-N
MW301.34 g/mol
LogP1.66
Rot. Bonds2

About methyl (6aR,10S,10aR)-10-methoxy-5-methyl-6-oxo-7,10-dihydro-6aH-phenanthridine-10a-carboxylate

methyl (6aR,10S,10aR)-10-methoxy-5-methyl-6-oxo-7,10-dihydro-6aH-phenanthridine-10a-carboxylate (PubChem CID 135010525) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl (6aR,10S,10aR)-10-methoxy-5-methyl-6-oxo-7,10-dihydro-6aH-phenanthridine-10a-carboxylate.

Molecular Properties

Compound Namemethyl (6aR,10S,10aR)-10-methoxy-5-methyl-6-oxo-7,10-dihydro-6aH-phenanthridine-10a-carboxylate
PubChem CID135010525
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namemethyl (6aR,10S,10aR)-10-methoxy-5-methyl-6-oxo-7,10-dihydro-6aH-phenanthridine-10a-carboxylate
SMILESCOC(=O)[C@@]12c3ccccc3N(C)C(=O)[C@@H]1CC=C[C@@H]2OC
InChIInChI=1S/C17H19NO4/c1-18-13-9-5-4-7-11(13)17(16(20)22-3)12(15(18)19)8-6-10-14(17)21-2/h4-7,9-10,12,14H,8H2,1-3H3/t12-,14-,17-/m0/s1
InChIKeyFDVKVQHYOXMBTA-JDFRZJQESA-N
XLogP1.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (6aR,10S,10aR)-10-methoxy-5-methyl-6-oxo-7,10-dihydro-6aH-phenanthridine-10a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6aR,10S,10aR)-10-methoxy-5-methyl-6-oxo-7,10-dihydro-6aH-phenanthridine-10a-carboxylate?
The IUPAC name of methyl (6aR,10S,10aR)-10-methoxy-5-methyl-6-oxo-7,10-dihydro-6aH-phenanthridine-10a-carboxylate (CID 135010525) is methyl (6aR,10S,10aR)-10-methoxy-5-methyl-6-oxo-7,10-dihydro-6aH-phenanthridine-10a-carboxylate.
What is the SMILES notation for methyl (6aR,10S,10aR)-10-methoxy-5-methyl-6-oxo-7,10-dihydro-6aH-phenanthridine-10a-carboxylate?
The canonical SMILES for methyl (6aR,10S,10aR)-10-methoxy-5-methyl-6-oxo-7,10-dihydro-6aH-phenanthridine-10a-carboxylate is COC(=O)[C@@]12c3ccccc3N(C)C(=O)[C@@H]1CC=C[C@@H]2OC.
What is the InChIKey of methyl (6aR,10S,10aR)-10-methoxy-5-methyl-6-oxo-7,10-dihydro-6aH-phenanthridine-10a-carboxylate?
The InChIKey is FDVKVQHYOXMBTA-JDFRZJQESA-N. The full InChI is InChI=1S/C17H19NO4/c1-18-13-9-5-4-7-11(13)17(16(20)22-3)12(15(18)19)8-6-10-14(17)21-2/h4-7,9-10,12,14H,8H2,1-3H3/t12-,14-,17-/m0/s1.
What are the key properties of methyl (6aR,10S,10aR)-10-methoxy-5-methyl-6-oxo-7,10-dihydro-6aH-phenanthridine-10a-carboxylate?
methyl (6aR,10S,10aR)-10-methoxy-5-methyl-6-oxo-7,10-dihydro-6aH-phenanthridine-10a-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6aR,10S,10aR)-10-methoxy-5-methyl-6-oxo-7,10-dihydro-6aH-phenanthridine-10a-carboxylate is sourced from PubChem (CID 135010525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).