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

C26H29NO3 — CID 53301264

IUPACethyl (6aR,11aS)-6-cyclohexyl-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
SMILESCCOC(=O)[C@]12Cc3cc(C)ccc3[C@H]1N(C1CCCCC1)C(=O)c1ccccc12
InChIInChI=1S/C26H29NO3/c1-3-30-25(29)26-16-18-15-17(2)13-14-20(18)23(26)27(19-9-5-4-6-10-19)24(28)21-11-7-8-12-22(21)26/h7-8,11-15,19,23H,3-6,9-10,16H2,1-2H3/t23-,26+/m1/s1
InChIKeyOCPWFIMKMJGPPL-BVAGGSTKSA-N
MW403.52 g/mol
LogP4.88
Rot. Bonds3

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

ethyl (6aR,11aS)-6-cyclohexyl-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate (PubChem CID 53301264) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is ethyl (6aR,11aS)-6-cyclohexyl-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate.

Molecular Properties

Compound Nameethyl (6aR,11aS)-6-cyclohexyl-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
PubChem CID53301264
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Nameethyl (6aR,11aS)-6-cyclohexyl-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
SMILESCCOC(=O)[C@]12Cc3cc(C)ccc3[C@H]1N(C1CCCCC1)C(=O)c1ccccc12
InChIInChI=1S/C26H29NO3/c1-3-30-25(29)26-16-18-15-17(2)13-14-20(18)23(26)27(19-9-5-4-6-10-19)24(28)21-11-7-8-12-22(21)26/h7-8,11-15,19,23H,3-6,9-10,16H2,1-2H3/t23-,26+/m1/s1
InChIKeyOCPWFIMKMJGPPL-BVAGGSTKSA-N
XLogP4.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (6aR,11aS)-6-cyclohexyl-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The IUPAC name of ethyl (6aR,11aS)-6-cyclohexyl-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate (CID 53301264) is ethyl (6aR,11aS)-6-cyclohexyl-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate.
What is the SMILES notation for ethyl (6aR,11aS)-6-cyclohexyl-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The canonical SMILES for ethyl (6aR,11aS)-6-cyclohexyl-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate is CCOC(=O)[C@]12Cc3cc(C)ccc3[C@H]1N(C1CCCCC1)C(=O)c1ccccc12.
What is the InChIKey of ethyl (6aR,11aS)-6-cyclohexyl-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The InChIKey is OCPWFIMKMJGPPL-BVAGGSTKSA-N. The full InChI is InChI=1S/C26H29NO3/c1-3-30-25(29)26-16-18-15-17(2)13-14-20(18)23(26)27(19-9-5-4-6-10-19)24(28)21-11-7-8-12-22(21)26/h7-8,11-15,19,23H,3-6,9-10,16H2,1-2H3/t23-,26+/m1/s1.
What are the key properties of ethyl (6aR,11aS)-6-cyclohexyl-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
ethyl (6aR,11aS)-6-cyclohexyl-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate has a molecular weight of 403.52 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6aR,11aS)-6-cyclohexyl-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate is sourced from PubChem (CID 53301264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).