10a-ethynyl-4b,8-dimethyl-3,7-dioxo-6-propyl-8,8a,9,10-tetrahydrophenanthrene-2-carbonitrile

C22H23NO2 — CID 143681053

IUPAC10a-ethynyl-4b,8-dimethyl-3,7-dioxo-6-propyl-8,8a,9,10-tetrahydrophenanthrene-2-carbonitrile
SMILESC#CC12C=C(C#N)C(=O)C=C1C1(C)C=C(CCC)C(=O)C(C)C1CC2
InChIInChI=1S/C22H23NO2/c1-5-7-15-11-21(4)17(14(3)20(15)25)8-9-22(6-2)12-16(13-23)18(24)10-19(21)22/h2,10-12,14,17H,5,7-9H2,1,3-4H3
InChIKeyIZZOFOVXNCXUAZ-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.93
Rot. Bonds2

About 10a-ethynyl-4b,8-dimethyl-3,7-dioxo-6-propyl-8,8a,9,10-tetrahydrophenanthrene-2-carbonitrile

10a-ethynyl-4b,8-dimethyl-3,7-dioxo-6-propyl-8,8a,9,10-tetrahydrophenanthrene-2-carbonitrile (PubChem CID 143681053) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 10a-ethynyl-4b,8-dimethyl-3,7-dioxo-6-propyl-8,8a,9,10-tetrahydrophenanthrene-2-carbonitrile.

Molecular Properties

Compound Name10a-ethynyl-4b,8-dimethyl-3,7-dioxo-6-propyl-8,8a,9,10-tetrahydrophenanthrene-2-carbonitrile
PubChem CID143681053
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name10a-ethynyl-4b,8-dimethyl-3,7-dioxo-6-propyl-8,8a,9,10-tetrahydrophenanthrene-2-carbonitrile
SMILESC#CC12C=C(C#N)C(=O)C=C1C1(C)C=C(CCC)C(=O)C(C)C1CC2
InChIInChI=1S/C22H23NO2/c1-5-7-15-11-21(4)17(14(3)20(15)25)8-9-22(6-2)12-16(13-23)18(24)10-19(21)22/h2,10-12,14,17H,5,7-9H2,1,3-4H3
InChIKeyIZZOFOVXNCXUAZ-UHFFFAOYSA-N
XLogP3.93
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10a-ethynyl-4b,8-dimethyl-3,7-dioxo-6-propyl-8,8a,9,10-tetrahydrophenanthrene-2-carbonitrile 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

(7-cyano-8a-ethynyl-1,4a-dimethyl-6-oxo-2,3,4,9,10,10a-hexahydro-1H-phenanthren-2-yl)oxy thiohypofluorite
CID 143931258
(10aR)-7-hydroxy-4b,8,8-trimethyl-3-oxo-7,8a,9,10-tetrahydrophenanthrene-2,6,10a-tricarbonitrile
CID 142265734
ethane;8-hydroxy-1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile
CID 142265776
1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile;ethane
CID 142265769
(4bS,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 70671829
3-(3,7-dicyano-1,1,4a-trimethyl-2,6-dioxo-10,10a-dihydro-9H-phenanthren-8a-yl)prop-2-ynoic acid
CID 24956183
8a-ethyl-4,6a,11,11,14b-pentamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile
CID 138567769
(4bS,8aR,10aR)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-2-ynyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 88883513
4b,8,8-trimethyl-3,7-dioxo-10a-[2-(trimethyl-λ4-sulfanyl)ethynyl]-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile;ethene
CID 143680991
(4bR,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
CID 59301093
3a-ethyl-1,1-dimethyl-6-oxo-2,3-dihydroindene-5-carbonitrile
CID 145170735
6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
CID 159788955

Frequently Asked Questions

What is the IUPAC name of 10a-ethynyl-4b,8-dimethyl-3,7-dioxo-6-propyl-8,8a,9,10-tetrahydrophenanthrene-2-carbonitrile?
The IUPAC name of 10a-ethynyl-4b,8-dimethyl-3,7-dioxo-6-propyl-8,8a,9,10-tetrahydrophenanthrene-2-carbonitrile (CID 143681053) is 10a-ethynyl-4b,8-dimethyl-3,7-dioxo-6-propyl-8,8a,9,10-tetrahydrophenanthrene-2-carbonitrile.
What is the SMILES notation for 10a-ethynyl-4b,8-dimethyl-3,7-dioxo-6-propyl-8,8a,9,10-tetrahydrophenanthrene-2-carbonitrile?
The canonical SMILES for 10a-ethynyl-4b,8-dimethyl-3,7-dioxo-6-propyl-8,8a,9,10-tetrahydrophenanthrene-2-carbonitrile is C#CC12C=C(C#N)C(=O)C=C1C1(C)C=C(CCC)C(=O)C(C)C1CC2.
What is the InChIKey of 10a-ethynyl-4b,8-dimethyl-3,7-dioxo-6-propyl-8,8a,9,10-tetrahydrophenanthrene-2-carbonitrile?
The InChIKey is IZZOFOVXNCXUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/c1-5-7-15-11-21(4)17(14(3)20(15)25)8-9-22(6-2)12-16(13-23)18(24)10-19(21)22/h2,10-12,14,17H,5,7-9H2,1,3-4H3.
What are the key properties of 10a-ethynyl-4b,8-dimethyl-3,7-dioxo-6-propyl-8,8a,9,10-tetrahydrophenanthrene-2-carbonitrile?
10a-ethynyl-4b,8-dimethyl-3,7-dioxo-6-propyl-8,8a,9,10-tetrahydrophenanthrene-2-carbonitrile has a molecular weight of 333.43 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10a-ethynyl-4b,8-dimethyl-3,7-dioxo-6-propyl-8,8a,9,10-tetrahydrophenanthrene-2-carbonitrile is sourced from PubChem (CID 143681053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).