(4aS,7R,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-7-propyl-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile

C22H29NO2 — CID 71215573

IUPAC(4aS,7R,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-7-propyl-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
SMILESCCC[C@@H]1C[C@]2(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]3(C)C2=CC1=O
InChIInChI=1S/C22H29NO2/c1-6-7-14-11-21(4)9-8-17-20(2,3)19(25)15(13-23)12-22(17,5)18(21)10-16(14)24/h10,12,14,17H,6-9,11H2,1-5H3/t14-,17+,21+,22+/m1/s1
InChIKeyZOSCWCCXPKFODI-XCAIGLTISA-N
MW339.48 g/mol
LogP4.78
Rot. Bonds2

About (4aS,7R,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-7-propyl-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile

(4aS,7R,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-7-propyl-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile (PubChem CID 71215573) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is (4aS,7R,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-7-propyl-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile.

Molecular Properties

Compound Name(4aS,7R,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-7-propyl-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
PubChem CID71215573
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name(4aS,7R,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-7-propyl-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
SMILESCCC[C@@H]1C[C@]2(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]3(C)C2=CC1=O
InChIInChI=1S/C22H29NO2/c1-6-7-14-11-21(4)9-8-17-20(2,3)19(25)15(13-23)12-22(17,5)18(21)10-16(14)24/h10,12,14,17H,6-9,11H2,1-5H3/t14-,17+,21+,22+/m1/s1
InChIKeyZOSCWCCXPKFODI-XCAIGLTISA-N
XLogP4.78
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,7R,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-7-propyl-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-7-propyl-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile?
The IUPAC name of (4aS,7R,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-7-propyl-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile (CID 71215573) is (4aS,7R,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-7-propyl-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile.
What is the SMILES notation for (4aS,7R,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-7-propyl-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile?
The canonical SMILES for (4aS,7R,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-7-propyl-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile is CCC[C@@H]1C[C@]2(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]3(C)C2=CC1=O.
What is the InChIKey of (4aS,7R,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-7-propyl-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile?
The InChIKey is ZOSCWCCXPKFODI-XCAIGLTISA-N. The full InChI is InChI=1S/C22H29NO2/c1-6-7-14-11-21(4)9-8-17-20(2,3)19(25)15(13-23)12-22(17,5)18(21)10-16(14)24/h10,12,14,17H,6-9,11H2,1-5H3/t14-,17+,21+,22+/m1/s1.
What are the key properties of (4aS,7R,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-7-propyl-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile?
(4aS,7R,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-7-propyl-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile has a molecular weight of 339.48 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-7-propyl-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile is sourced from PubChem (CID 71215573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).