8-hydroxy-12a-methyl-2-prop-2-enyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinoline-1,3-dione

C21H25NO3 — CID 4315821

IUPAC8-hydroxy-12a-methyl-2-prop-2-enyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinoline-1,3-dione
SMILESC=CCN1C(=O)CC2C3CCc4cc(O)ccc4C3CCC2(C)C1=O
InChIInChI=1S/C21H25NO3/c1-3-10-22-19(24)12-18-17-6-4-13-11-14(23)5-7-15(13)16(17)8-9-21(18,2)20(22)25/h3,5,7,11,16-18,23H,1,4,6,8-10,12H2,2H3
InChIKeyXEYVVHPJJHRUPE-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.40
Rot. Bonds2

About 8-hydroxy-12a-methyl-2-prop-2-enyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinoline-1,3-dione

8-hydroxy-12a-methyl-2-prop-2-enyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinoline-1,3-dione (PubChem CID 4315821) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 8-hydroxy-12a-methyl-2-prop-2-enyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinoline-1,3-dione.

Molecular Properties

Compound Name8-hydroxy-12a-methyl-2-prop-2-enyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinoline-1,3-dione
PubChem CID4315821
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name8-hydroxy-12a-methyl-2-prop-2-enyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinoline-1,3-dione
SMILESC=CCN1C(=O)CC2C3CCc4cc(O)ccc4C3CCC2(C)C1=O
InChIInChI=1S/C21H25NO3/c1-3-10-22-19(24)12-18-17-6-4-13-11-14(23)5-7-15(13)16(17)8-9-21(18,2)20(22)25/h3,5,7,11,16-18,23H,1,4,6,8-10,12H2,2H3
InChIKeyXEYVVHPJJHRUPE-UHFFFAOYSA-N
XLogP3.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-hydroxy-12a-methyl-2-prop-2-enyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinoline-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-2-(2-piperidin-1-ylethyl)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinoline-1,3-dione
CID 10573637
(12aS)-2-(cyclopropylmethyl)-8-hydroxy-12a-methyl-3-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-1-one
CID 142234828
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
3-hydroxy-13-methyl-16-(2-methylpropylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 72983285
(8R,9S,13S,14S)-16,16-dideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 22967916
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
(13S)-3-hydroxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 90737504
(1R,2S,9S,12S)-16-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),13(18),14,16-tetraen-5-one
CID 11638161
(8S)-15-hydroxy-8-methyltetracyclo[9.8.0.02,8.012,17]nonadeca-12(17),13,15-trien-7-one
CID 58592182
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;propanoic acid
CID 70249136
(13S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
CID 54077296
[(12aS)-12a-methyl-1,3-dioxo-2-propyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] N-aminosulfamate
CID 71195738

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-12a-methyl-2-prop-2-enyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinoline-1,3-dione?
The IUPAC name of 8-hydroxy-12a-methyl-2-prop-2-enyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinoline-1,3-dione (CID 4315821) is 8-hydroxy-12a-methyl-2-prop-2-enyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinoline-1,3-dione.
What is the SMILES notation for 8-hydroxy-12a-methyl-2-prop-2-enyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinoline-1,3-dione?
The canonical SMILES for 8-hydroxy-12a-methyl-2-prop-2-enyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinoline-1,3-dione is C=CCN1C(=O)CC2C3CCc4cc(O)ccc4C3CCC2(C)C1=O.
What is the InChIKey of 8-hydroxy-12a-methyl-2-prop-2-enyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinoline-1,3-dione?
The InChIKey is XEYVVHPJJHRUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-3-10-22-19(24)12-18-17-6-4-13-11-14(23)5-7-15(13)16(17)8-9-21(18,2)20(22)25/h3,5,7,11,16-18,23H,1,4,6,8-10,12H2,2H3.
What are the key properties of 8-hydroxy-12a-methyl-2-prop-2-enyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinoline-1,3-dione?
8-hydroxy-12a-methyl-2-prop-2-enyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinoline-1,3-dione has a molecular weight of 339.44 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-12a-methyl-2-prop-2-enyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinoline-1,3-dione is sourced from PubChem (CID 4315821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).