ethyl (6aR,11aS)-9-chloro-6-cyclohexyl-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate

C26H28ClNO4 — CID 53301257

IUPACethyl (6aR,11aS)-9-chloro-6-cyclohexyl-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
SMILESCCOC(=O)[C@]12Cc3cc(Cl)ccc3[C@H]1N(C1CCCCC1)C(=O)c1cc(OC)ccc12
InChIInChI=1S/C26H28ClNO4/c1-3-32-25(30)26-15-16-13-17(27)9-11-20(16)23(26)28(18-7-5-4-6-8-18)24(29)21-14-19(31-2)10-12-22(21)26/h9-14,18,23H,3-8,15H2,1-2H3/t23-,26+/m1/s1
InChIKeyCMTFVEIRUKOGGJ-BVAGGSTKSA-N
MW453.97 g/mol
LogP5.24
Rot. Bonds4

About ethyl (6aR,11aS)-9-chloro-6-cyclohexyl-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate

ethyl (6aR,11aS)-9-chloro-6-cyclohexyl-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate (PubChem CID 53301257) has the molecular formula C26H28ClNO4 and a molecular weight of 453.97 g/mol. Its IUPAC name is ethyl (6aR,11aS)-9-chloro-6-cyclohexyl-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate.

Molecular Properties

Compound Nameethyl (6aR,11aS)-9-chloro-6-cyclohexyl-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
PubChem CID53301257
Molecular FormulaC26H28ClNO4
Molecular Weight453.97 g/mol
Exact Mass453.17
IUPAC Nameethyl (6aR,11aS)-9-chloro-6-cyclohexyl-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
SMILESCCOC(=O)[C@]12Cc3cc(Cl)ccc3[C@H]1N(C1CCCCC1)C(=O)c1cc(OC)ccc12
InChIInChI=1S/C26H28ClNO4/c1-3-32-25(30)26-15-16-13-17(27)9-11-20(16)23(26)28(18-7-5-4-6-8-18)24(29)21-14-19(31-2)10-12-22(21)26/h9-14,18,23H,3-8,15H2,1-2H3/t23-,26+/m1/s1
InChIKeyCMTFVEIRUKOGGJ-BVAGGSTKSA-N
XLogP5.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.97
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (6aR,11aS)-9-chloro-6-cyclohexyl-3-methoxy-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)-9-chloro-6-cyclohexyl-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The IUPAC name of ethyl (6aR,11aS)-9-chloro-6-cyclohexyl-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate (CID 53301257) is ethyl (6aR,11aS)-9-chloro-6-cyclohexyl-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate.
What is the SMILES notation for ethyl (6aR,11aS)-9-chloro-6-cyclohexyl-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The canonical SMILES for ethyl (6aR,11aS)-9-chloro-6-cyclohexyl-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate is CCOC(=O)[C@]12Cc3cc(Cl)ccc3[C@H]1N(C1CCCCC1)C(=O)c1cc(OC)ccc12.
What is the InChIKey of ethyl (6aR,11aS)-9-chloro-6-cyclohexyl-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The InChIKey is CMTFVEIRUKOGGJ-BVAGGSTKSA-N. The full InChI is InChI=1S/C26H28ClNO4/c1-3-32-25(30)26-15-16-13-17(27)9-11-20(16)23(26)28(18-7-5-4-6-8-18)24(29)21-14-19(31-2)10-12-22(21)26/h9-14,18,23H,3-8,15H2,1-2H3/t23-,26+/m1/s1.
What are the key properties of ethyl (6aR,11aS)-9-chloro-6-cyclohexyl-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
ethyl (6aR,11aS)-9-chloro-6-cyclohexyl-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate has a molecular weight of 453.97 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6aR,11aS)-9-chloro-6-cyclohexyl-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate is sourced from PubChem (CID 53301257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).