2-[[(3aS,3bS,10aR,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]oxy]-N-(4-acetylphenyl)acetamide

C28H38N2O4 — CID 67777407

IUPAC2-[[(3aS,3bS,10aR,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]oxy]-N-(4-acetylphenyl)acetamide
SMILESCC(=O)c1ccc(NC(=O)COC2CC[C@H]3[C@@H]4CCN5CC(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)cc1
InChIInChI=1S/C28H38N2O4/c1-18(31)19-4-6-20(7-5-19)29-26(33)17-34-25-9-8-23-22-12-15-30-16-21(32)10-14-28(30,3)24(22)11-13-27(23,25)2/h4-7,22-25H,8-17H2,1-3H3,(H,29,33)/t22-,23-,24+,25?,27-,28+/m0/s1
InChIKeyJYRHIVYPGGLRFR-DDFIBGCKSA-N
MW466.62 g/mol
LogP4.48
Rot. Bonds5

About 2-[[(3aS,3bS,10aR,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]oxy]-N-(4-acetylphenyl)acetamide

2-[[(3aS,3bS,10aR,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]oxy]-N-(4-acetylphenyl)acetamide (PubChem CID 67777407) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is 2-[[(3aS,3bS,10aR,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]oxy]-N-(4-acetylphenyl)acetamide.

Molecular Properties

Compound Name2-[[(3aS,3bS,10aR,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]oxy]-N-(4-acetylphenyl)acetamide
PubChem CID67777407
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Name2-[[(3aS,3bS,10aR,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]oxy]-N-(4-acetylphenyl)acetamide
SMILESCC(=O)c1ccc(NC(=O)COC2CC[C@H]3[C@@H]4CCN5CC(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)cc1
InChIInChI=1S/C28H38N2O4/c1-18(31)19-4-6-20(7-5-19)29-26(33)17-34-25-9-8-23-22-12-15-30-16-21(32)10-14-28(30,3)24(22)11-13-27(23,25)2/h4-7,22-25H,8-17H2,1-3H3,(H,29,33)/t22-,23-,24+,25?,27-,28+/m0/s1
InChIKeyJYRHIVYPGGLRFR-DDFIBGCKSA-N
XLogP4.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(3aS,3bS,10aR,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]oxy]-N-(4-acetylphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,3bS,10aR,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]oxy]-N-(4-acetylphenyl)acetamide?
The IUPAC name of 2-[[(3aS,3bS,10aR,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]oxy]-N-(4-acetylphenyl)acetamide (CID 67777407) is 2-[[(3aS,3bS,10aR,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]oxy]-N-(4-acetylphenyl)acetamide.
What is the SMILES notation for 2-[[(3aS,3bS,10aR,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]oxy]-N-(4-acetylphenyl)acetamide?
The canonical SMILES for 2-[[(3aS,3bS,10aR,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]oxy]-N-(4-acetylphenyl)acetamide is CC(=O)c1ccc(NC(=O)COC2CC[C@H]3[C@@H]4CCN5CC(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)cc1.
What is the InChIKey of 2-[[(3aS,3bS,10aR,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]oxy]-N-(4-acetylphenyl)acetamide?
The InChIKey is JYRHIVYPGGLRFR-DDFIBGCKSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-18(31)19-4-6-20(7-5-19)29-26(33)17-34-25-9-8-23-22-12-15-30-16-21(32)10-14-28(30,3)24(22)11-13-27(23,25)2/h4-7,22-25H,8-17H2,1-3H3,(H,29,33)/t22-,23-,24+,25?,27-,28+/m0/s1.
What are the key properties of 2-[[(3aS,3bS,10aR,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]oxy]-N-(4-acetylphenyl)acetamide?
2-[[(3aS,3bS,10aR,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]oxy]-N-(4-acetylphenyl)acetamide has a molecular weight of 466.62 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,3bS,10aR,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]oxy]-N-(4-acetylphenyl)acetamide is sourced from PubChem (CID 67777407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).