4-[[(1R,4aR,10aR)-1,4a,10a-trimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl]methyl]-1,2,4-triazolidine-3,5-dione

C23H33N3O2 — CID 95565744

IUPAC4-[[(1R,4aR,10aR)-1,4a,10a-trimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl]methyl]-1,2,4-triazolidine-3,5-dione
SMILESCC(C)c1ccc2c(c1)CC[C@@]1(C)[C@](C)(Cn3c(=O)[nH][nH]c3=O)CCC[C@@]21C
InChIInChI=1S/C23H33N3O2/c1-15(2)16-7-8-18-17(13-16)9-12-23(5)21(3,10-6-11-22(18,23)4)14-26-19(27)24-25-20(26)28/h7-8,13,15H,6,9-12,14H2,1-5H3,(H,24,27)(H,25,28)/t21-,22-,23-/m0/s1
InChIKeyPUXQOFKFPPRFAF-VABKMULXSA-N
MW383.54 g/mol
LogP4.09
Rot. Bonds3

About 4-[[(1R,4aR,10aR)-1,4a,10a-trimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl]methyl]-1,2,4-triazolidine-3,5-dione

4-[[(1R,4aR,10aR)-1,4a,10a-trimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl]methyl]-1,2,4-triazolidine-3,5-dione (PubChem CID 95565744) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 4-[[(1R,4aR,10aR)-1,4a,10a-trimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl]methyl]-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-[[(1R,4aR,10aR)-1,4a,10a-trimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl]methyl]-1,2,4-triazolidine-3,5-dione
PubChem CID95565744
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name4-[[(1R,4aR,10aR)-1,4a,10a-trimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl]methyl]-1,2,4-triazolidine-3,5-dione
SMILESCC(C)c1ccc2c(c1)CC[C@@]1(C)[C@](C)(Cn3c(=O)[nH][nH]c3=O)CCC[C@@]21C
InChIInChI=1S/C23H33N3O2/c1-15(2)16-7-8-18-17(13-16)9-12-23(5)21(3,10-6-11-22(18,23)4)14-26-19(27)24-25-20(26)28/h7-8,13,15H,6,9-12,14H2,1-5H3,(H,24,27)(H,25,28)/t21-,22-,23-/m0/s1
InChIKeyPUXQOFKFPPRFAF-VABKMULXSA-N
XLogP4.09
TPSA70.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[(1R,4aR,10aR)-1,4a,10a-trimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl]methyl]-1,2,4-triazolidine-3,5-dione 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 4-[[(1R,4aR,10aR)-1,4a,10a-trimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl]methyl]-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-[[(1R,4aR,10aR)-1,4a,10a-trimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl]methyl]-1,2,4-triazolidine-3,5-dione (CID 95565744) is 4-[[(1R,4aR,10aR)-1,4a,10a-trimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl]methyl]-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-[[(1R,4aR,10aR)-1,4a,10a-trimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl]methyl]-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-[[(1R,4aR,10aR)-1,4a,10a-trimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl]methyl]-1,2,4-triazolidine-3,5-dione is CC(C)c1ccc2c(c1)CC[C@@]1(C)[C@](C)(Cn3c(=O)[nH][nH]c3=O)CCC[C@@]21C.
What is the InChIKey of 4-[[(1R,4aR,10aR)-1,4a,10a-trimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl]methyl]-1,2,4-triazolidine-3,5-dione?
The InChIKey is PUXQOFKFPPRFAF-VABKMULXSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-15(2)16-7-8-18-17(13-16)9-12-23(5)21(3,10-6-11-22(18,23)4)14-26-19(27)24-25-20(26)28/h7-8,13,15H,6,9-12,14H2,1-5H3,(H,24,27)(H,25,28)/t21-,22-,23-/m0/s1.
What are the key properties of 4-[[(1R,4aR,10aR)-1,4a,10a-trimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl]methyl]-1,2,4-triazolidine-3,5-dione?
4-[[(1R,4aR,10aR)-1,4a,10a-trimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl]methyl]-1,2,4-triazolidine-3,5-dione has a molecular weight of 383.54 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,4aR,10aR)-1,4a,10a-trimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl]methyl]-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 95565744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).