4a,7,8-trimethyl-7-propanimidoyl-4,4b,5,6,8,8a-hexahydro-3H-phenanthren-2-one

C20H29NO — CID 143166235

IUPAC4a,7,8-trimethyl-7-propanimidoyl-4,4b,5,6,8,8a-hexahydro-3H-phenanthren-2-one
SMILES[H]/N=C(\CC)C1(C)CCC2C(C=CC3=CC(=O)CCC32C)C1C
InChIInChI=1S/C20H29NO/c1-5-18(21)19(3)11-9-17-16(13(19)2)7-6-14-12-15(22)8-10-20(14,17)4/h6-7,12-13,16-17,21H,5,8-11H2,1-4H3/b21-18+
InChIKeyCADLNSARUDVNLO-DYTRJAOYSA-N
MW299.46 g/mol
LogP4.95
Rot. Bonds2

About 4a,7,8-trimethyl-7-propanimidoyl-4,4b,5,6,8,8a-hexahydro-3H-phenanthren-2-one

4a,7,8-trimethyl-7-propanimidoyl-4,4b,5,6,8,8a-hexahydro-3H-phenanthren-2-one (PubChem CID 143166235) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is 4a,7,8-trimethyl-7-propanimidoyl-4,4b,5,6,8,8a-hexahydro-3H-phenanthren-2-one.

Molecular Properties

Compound Name4a,7,8-trimethyl-7-propanimidoyl-4,4b,5,6,8,8a-hexahydro-3H-phenanthren-2-one
PubChem CID143166235
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name4a,7,8-trimethyl-7-propanimidoyl-4,4b,5,6,8,8a-hexahydro-3H-phenanthren-2-one
SMILES[H]/N=C(\CC)C1(C)CCC2C(C=CC3=CC(=O)CCC32C)C1C
InChIInChI=1S/C20H29NO/c1-5-18(21)19(3)11-9-17-16(13(19)2)7-6-14-12-15(22)8-10-20(14,17)4/h6-7,12-13,16-17,21H,5,8-11H2,1-4H3/b21-18+
InChIKeyCADLNSARUDVNLO-DYTRJAOYSA-N
XLogP4.95
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4a,7,8-trimethyl-7-propanimidoyl-4,4b,5,6,8,8a-hexahydro-3H-phenanthren-2-one with MolForge

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Related Compounds

17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one
CID 44356624
(8R,9S,10R,13S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one
CID 71449076
(8R,9S,10R,13S,14S)-2-fluoro-4-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57096827
(8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57123722
(8R,9S,10R,13S,14S)-2-fluoro-4-imino-6,10,13-trimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57241358
20-Hydroxyiminopregna-4,14,16-trien-3-one
CID 129661603
[2-(6-Oxocyclohexa-2,4-dien-1-yl)cyclohexylidene]azanium
CID 135015036
(8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 53647217
(8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione
CID 56987870
(8R,9S,10R,13S,14S)-4-imino-6,10,13-trimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57008587
(8S,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-one
CID 57014159
(7S,8R,9S,10R,13S,14S)-4-imino-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione
CID 57025727

Frequently Asked Questions

What is the IUPAC name of 4a,7,8-trimethyl-7-propanimidoyl-4,4b,5,6,8,8a-hexahydro-3H-phenanthren-2-one?
The IUPAC name of 4a,7,8-trimethyl-7-propanimidoyl-4,4b,5,6,8,8a-hexahydro-3H-phenanthren-2-one (CID 143166235) is 4a,7,8-trimethyl-7-propanimidoyl-4,4b,5,6,8,8a-hexahydro-3H-phenanthren-2-one.
What is the SMILES notation for 4a,7,8-trimethyl-7-propanimidoyl-4,4b,5,6,8,8a-hexahydro-3H-phenanthren-2-one?
The canonical SMILES for 4a,7,8-trimethyl-7-propanimidoyl-4,4b,5,6,8,8a-hexahydro-3H-phenanthren-2-one is [H]/N=C(\CC)C1(C)CCC2C(C=CC3=CC(=O)CCC32C)C1C.
What is the InChIKey of 4a,7,8-trimethyl-7-propanimidoyl-4,4b,5,6,8,8a-hexahydro-3H-phenanthren-2-one?
The InChIKey is CADLNSARUDVNLO-DYTRJAOYSA-N. The full InChI is InChI=1S/C20H29NO/c1-5-18(21)19(3)11-9-17-16(13(19)2)7-6-14-12-15(22)8-10-20(14,17)4/h6-7,12-13,16-17,21H,5,8-11H2,1-4H3/b21-18+.
What are the key properties of 4a,7,8-trimethyl-7-propanimidoyl-4,4b,5,6,8,8a-hexahydro-3H-phenanthren-2-one?
4a,7,8-trimethyl-7-propanimidoyl-4,4b,5,6,8,8a-hexahydro-3H-phenanthren-2-one has a molecular weight of 299.46 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,7,8-trimethyl-7-propanimidoyl-4,4b,5,6,8,8a-hexahydro-3H-phenanthren-2-one is sourced from PubChem (CID 143166235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).