[(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5-chloro-8,9a,11a-trimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isoquinolin-1-yl] acetate

C23H30ClNO4 — CID 14306876

IUPAC[(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5-chloro-8,9a,11a-trimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isoquinolin-1-yl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)N(C)C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H30ClNO4/c1-13(26)23(29-14(2)27)9-7-17-15-10-19(24)18-11-20(28)25(5)12-21(18,3)16(15)6-8-22(17,23)4/h10-11,15-17H,6-9,12H2,1-5H3/t15-,16+,17+,21-,22+,23+/m1/s1
InChIKeyDLBGNYVJWIATSE-BESJYZOMSA-N
MW419.95 g/mol
LogP3.86
Rot. Bonds2

About [(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5-chloro-8,9a,11a-trimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isoquinolin-1-yl] acetate

[(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5-chloro-8,9a,11a-trimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isoquinolin-1-yl] acetate (PubChem CID 14306876) has the molecular formula C23H30ClNO4 and a molecular weight of 419.95 g/mol. Its IUPAC name is [(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5-chloro-8,9a,11a-trimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isoquinolin-1-yl] acetate.

Molecular Properties

Compound Name[(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5-chloro-8,9a,11a-trimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isoquinolin-1-yl] acetate
PubChem CID14306876
Molecular FormulaC23H30ClNO4
Molecular Weight419.95 g/mol
Exact Mass419.19
IUPAC Name[(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5-chloro-8,9a,11a-trimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isoquinolin-1-yl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)N(C)C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H30ClNO4/c1-13(26)23(29-14(2)27)9-7-17-15-10-19(24)18-11-20(28)25(5)12-21(18,3)16(15)6-8-22(17,23)4/h10-11,15-17H,6-9,12H2,1-5H3/t15-,16+,17+,21-,22+,23+/m1/s1
InChIKeyDLBGNYVJWIATSE-BESJYZOMSA-N
XLogP3.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5-chloro-8,9a,11a-trimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isoquinolin-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5-chloro-8,9a,11a-trimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isoquinolin-1-yl] acetate?
The IUPAC name of [(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5-chloro-8,9a,11a-trimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isoquinolin-1-yl] acetate (CID 14306876) is [(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5-chloro-8,9a,11a-trimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isoquinolin-1-yl] acetate.
What is the SMILES notation for [(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5-chloro-8,9a,11a-trimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isoquinolin-1-yl] acetate?
The canonical SMILES for [(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5-chloro-8,9a,11a-trimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isoquinolin-1-yl] acetate is CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)N(C)C[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5-chloro-8,9a,11a-trimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isoquinolin-1-yl] acetate?
The InChIKey is DLBGNYVJWIATSE-BESJYZOMSA-N. The full InChI is InChI=1S/C23H30ClNO4/c1-13(26)23(29-14(2)27)9-7-17-15-10-19(24)18-11-20(28)25(5)12-21(18,3)16(15)6-8-22(17,23)4/h10-11,15-17H,6-9,12H2,1-5H3/t15-,16+,17+,21-,22+,23+/m1/s1.
What are the key properties of [(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5-chloro-8,9a,11a-trimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isoquinolin-1-yl] acetate?
[(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5-chloro-8,9a,11a-trimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isoquinolin-1-yl] acetate has a molecular weight of 419.95 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5-chloro-8,9a,11a-trimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isoquinolin-1-yl] acetate is sourced from PubChem (CID 14306876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).