(4aS,10bR)-8,9-dimethoxy-4,4a,5,10b-tetrahydro-1H-phenanthridin-6-one

C15H17NO3 — CID 10912236

IUPAC(4aS,10bR)-8,9-dimethoxy-4,4a,5,10b-tetrahydro-1H-phenanthridin-6-one
SMILESCOc1cc2c(cc1OC)[C@H]1CC=CC[C@@H]1NC2=O
InChIInChI=1S/C15H17NO3/c1-18-13-7-10-9-5-3-4-6-12(9)16-15(17)11(10)8-14(13)19-2/h3-4,7-9,12H,5-6H2,1-2H3,(H,16,17)/t9-,12+/m1/s1
InChIKeyJAHNBYFVLUTQMQ-SKDRFNHKSA-N
MW259.31 g/mol
LogP2.25
Rot. Bonds2

About (4aS,10bR)-8,9-dimethoxy-4,4a,5,10b-tetrahydro-1H-phenanthridin-6-one

(4aS,10bR)-8,9-dimethoxy-4,4a,5,10b-tetrahydro-1H-phenanthridin-6-one (PubChem CID 10912236) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (4aS,10bR)-8,9-dimethoxy-4,4a,5,10b-tetrahydro-1H-phenanthridin-6-one.

Molecular Properties

Compound Name(4aS,10bR)-8,9-dimethoxy-4,4a,5,10b-tetrahydro-1H-phenanthridin-6-one
PubChem CID10912236
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(4aS,10bR)-8,9-dimethoxy-4,4a,5,10b-tetrahydro-1H-phenanthridin-6-one
SMILESCOc1cc2c(cc1OC)[C@H]1CC=CC[C@@H]1NC2=O
InChIInChI=1S/C15H17NO3/c1-18-13-7-10-9-5-3-4-6-12(9)16-15(17)11(10)8-14(13)19-2/h3-4,7-9,12H,5-6H2,1-2H3,(H,16,17)/t9-,12+/m1/s1
InChIKeyJAHNBYFVLUTQMQ-SKDRFNHKSA-N
XLogP2.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,10bR)-8,9-dimethoxy-4,4a,5,10b-tetrahydro-1H-phenanthridin-6-one?
The IUPAC name of (4aS,10bR)-8,9-dimethoxy-4,4a,5,10b-tetrahydro-1H-phenanthridin-6-one (CID 10912236) is (4aS,10bR)-8,9-dimethoxy-4,4a,5,10b-tetrahydro-1H-phenanthridin-6-one.
What is the SMILES notation for (4aS,10bR)-8,9-dimethoxy-4,4a,5,10b-tetrahydro-1H-phenanthridin-6-one?
The canonical SMILES for (4aS,10bR)-8,9-dimethoxy-4,4a,5,10b-tetrahydro-1H-phenanthridin-6-one is COc1cc2c(cc1OC)[C@H]1CC=CC[C@@H]1NC2=O.
What is the InChIKey of (4aS,10bR)-8,9-dimethoxy-4,4a,5,10b-tetrahydro-1H-phenanthridin-6-one?
The InChIKey is JAHNBYFVLUTQMQ-SKDRFNHKSA-N. The full InChI is InChI=1S/C15H17NO3/c1-18-13-7-10-9-5-3-4-6-12(9)16-15(17)11(10)8-14(13)19-2/h3-4,7-9,12H,5-6H2,1-2H3,(H,16,17)/t9-,12+/m1/s1.
What are the key properties of (4aS,10bR)-8,9-dimethoxy-4,4a,5,10b-tetrahydro-1H-phenanthridin-6-one?
(4aS,10bR)-8,9-dimethoxy-4,4a,5,10b-tetrahydro-1H-phenanthridin-6-one has a molecular weight of 259.31 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bR)-8,9-dimethoxy-4,4a,5,10b-tetrahydro-1H-phenanthridin-6-one is sourced from PubChem (CID 10912236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).