3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(2S)-2-methylbutyl]propanamide

C23H35NO4 — CID 118406643

IUPAC3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(2S)-2-methylbutyl]propanamide
SMILESCC[C@H](C)CNC(=O)CC[C@@]1(C)C(=O)CC[C@@H]2[C@@H]1C(=O)C[C@]1(C)C(=O)CC[C@@H]21
InChIInChI=1S/C23H35NO4/c1-5-14(2)13-24-20(28)10-11-22(3)18(26)8-6-15-16-7-9-19(27)23(16,4)12-17(25)21(15)22/h14-16,21H,5-13H2,1-4H3,(H,24,28)/t14-,15-,16-,21+,22-,23-/m0/s1
InChIKeyOGJUGCLPJASGHI-NUHUVSDCSA-N
MW389.54 g/mol
LogP3.49
Rot. Bonds6

About 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(2S)-2-methylbutyl]propanamide

3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(2S)-2-methylbutyl]propanamide (PubChem CID 118406643) has the molecular formula C23H35NO4 and a molecular weight of 389.54 g/mol. Its IUPAC name is 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(2S)-2-methylbutyl]propanamide.

Molecular Properties

Compound Name3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(2S)-2-methylbutyl]propanamide
PubChem CID118406643
Molecular FormulaC23H35NO4
Molecular Weight389.54 g/mol
Exact Mass389.26
IUPAC Name3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(2S)-2-methylbutyl]propanamide
SMILESCC[C@H](C)CNC(=O)CC[C@@]1(C)C(=O)CC[C@@H]2[C@@H]1C(=O)C[C@]1(C)C(=O)CC[C@@H]21
InChIInChI=1S/C23H35NO4/c1-5-14(2)13-24-20(28)10-11-22(3)18(26)8-6-15-16-7-9-19(27)23(16,4)12-17(25)21(15)22/h14-16,21H,5-13H2,1-4H3,(H,24,28)/t14-,15-,16-,21+,22-,23-/m0/s1
InChIKeyOGJUGCLPJASGHI-NUHUVSDCSA-N
XLogP3.49
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(2S)-2-methylbutyl]propanamide 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 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(2S)-2-methylbutyl]propanamide?
The IUPAC name of 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(2S)-2-methylbutyl]propanamide (CID 118406643) is 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(2S)-2-methylbutyl]propanamide.
What is the SMILES notation for 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(2S)-2-methylbutyl]propanamide?
The canonical SMILES for 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(2S)-2-methylbutyl]propanamide is CC[C@H](C)CNC(=O)CC[C@@]1(C)C(=O)CC[C@@H]2[C@@H]1C(=O)C[C@]1(C)C(=O)CC[C@@H]21.
What is the InChIKey of 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(2S)-2-methylbutyl]propanamide?
The InChIKey is OGJUGCLPJASGHI-NUHUVSDCSA-N. The full InChI is InChI=1S/C23H35NO4/c1-5-14(2)13-24-20(28)10-11-22(3)18(26)8-6-15-16-7-9-19(27)23(16,4)12-17(25)21(15)22/h14-16,21H,5-13H2,1-4H3,(H,24,28)/t14-,15-,16-,21+,22-,23-/m0/s1.
What are the key properties of 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(2S)-2-methylbutyl]propanamide?
3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(2S)-2-methylbutyl]propanamide has a molecular weight of 389.54 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(2S)-2-methylbutyl]propanamide is sourced from PubChem (CID 118406643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).