ethyl (6aR,11aS)-6,9-dimethyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate

C21H21NO3 — CID 53301259

IUPACethyl (6aR,11aS)-6,9-dimethyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
SMILESCCOC(=O)[C@]12Cc3cc(C)ccc3[C@H]1N(C)C(=O)c1ccccc12
InChIInChI=1S/C21H21NO3/c1-4-25-20(24)21-12-14-11-13(2)9-10-15(14)18(21)22(3)19(23)16-7-5-6-8-17(16)21/h5-11,18H,4,12H2,1-3H3/t18-,21+/m1/s1
InChIKeyPHSMTBGBOCQQNX-NQIIRXRSSA-N
MW335.40 g/mol
LogP3.18
Rot. Bonds2

About ethyl (6aR,11aS)-6,9-dimethyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate

ethyl (6aR,11aS)-6,9-dimethyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate (PubChem CID 53301259) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is ethyl (6aR,11aS)-6,9-dimethyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate.

Molecular Properties

Compound Nameethyl (6aR,11aS)-6,9-dimethyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
PubChem CID53301259
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Nameethyl (6aR,11aS)-6,9-dimethyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
SMILESCCOC(=O)[C@]12Cc3cc(C)ccc3[C@H]1N(C)C(=O)c1ccccc12
InChIInChI=1S/C21H21NO3/c1-4-25-20(24)21-12-14-11-13(2)9-10-15(14)18(21)22(3)19(23)16-7-5-6-8-17(16)21/h5-11,18H,4,12H2,1-3H3/t18-,21+/m1/s1
InChIKeyPHSMTBGBOCQQNX-NQIIRXRSSA-N
XLogP3.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (6aR,11aS)-6,9-dimethyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (6aR,11aS)-6,9-dimethyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The IUPAC name of ethyl (6aR,11aS)-6,9-dimethyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate (CID 53301259) is ethyl (6aR,11aS)-6,9-dimethyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate.
What is the SMILES notation for ethyl (6aR,11aS)-6,9-dimethyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The canonical SMILES for ethyl (6aR,11aS)-6,9-dimethyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate is CCOC(=O)[C@]12Cc3cc(C)ccc3[C@H]1N(C)C(=O)c1ccccc12.
What is the InChIKey of ethyl (6aR,11aS)-6,9-dimethyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The InChIKey is PHSMTBGBOCQQNX-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H21NO3/c1-4-25-20(24)21-12-14-11-13(2)9-10-15(14)18(21)22(3)19(23)16-7-5-6-8-17(16)21/h5-11,18H,4,12H2,1-3H3/t18-,21+/m1/s1.
What are the key properties of ethyl (6aR,11aS)-6,9-dimethyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
ethyl (6aR,11aS)-6,9-dimethyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6aR,11aS)-6,9-dimethyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate is sourced from PubChem (CID 53301259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).