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

C25H26ClNO3 — CID 53301248

IUPACethyl (6aR,11aS)-9-chloro-6-cyclohexyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
SMILESCCOC(=O)[C@]12Cc3cc(Cl)ccc3[C@H]1N(C1CCCCC1)C(=O)c1ccccc12
InChIInChI=1S/C25H26ClNO3/c1-2-30-24(29)25-15-16-14-17(26)12-13-19(16)22(25)27(18-8-4-3-5-9-18)23(28)20-10-6-7-11-21(20)25/h6-7,10-14,18,22H,2-5,8-9,15H2,1H3/t22-,25+/m1/s1
InChIKeyHBYYHTMFRLFKDG-RDGATRHJSA-N
MW423.94 g/mol
LogP5.23
Rot. Bonds3

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

ethyl (6aR,11aS)-9-chloro-6-cyclohexyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate (PubChem CID 53301248) has the molecular formula C25H26ClNO3 and a molecular weight of 423.94 g/mol. Its IUPAC name is ethyl (6aR,11aS)-9-chloro-6-cyclohexyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate.

Molecular Properties

Compound Nameethyl (6aR,11aS)-9-chloro-6-cyclohexyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
PubChem CID53301248
Molecular FormulaC25H26ClNO3
Molecular Weight423.94 g/mol
Exact Mass423.16
IUPAC Nameethyl (6aR,11aS)-9-chloro-6-cyclohexyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
SMILESCCOC(=O)[C@]12Cc3cc(Cl)ccc3[C@H]1N(C1CCCCC1)C(=O)c1ccccc12
InChIInChI=1S/C25H26ClNO3/c1-2-30-24(29)25-15-16-14-17(26)12-13-19(16)22(25)27(18-8-4-3-5-9-18)23(28)20-10-6-7-11-21(20)25/h6-7,10-14,18,22H,2-5,8-9,15H2,1H3/t22-,25+/m1/s1
InChIKeyHBYYHTMFRLFKDG-RDGATRHJSA-N
XLogP5.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.94
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (6aR,11aS)-9-chloro-6-cyclohexyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The IUPAC name of ethyl (6aR,11aS)-9-chloro-6-cyclohexyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate (CID 53301248) is ethyl (6aR,11aS)-9-chloro-6-cyclohexyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate.
What is the SMILES notation for ethyl (6aR,11aS)-9-chloro-6-cyclohexyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The canonical SMILES for ethyl (6aR,11aS)-9-chloro-6-cyclohexyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate is CCOC(=O)[C@]12Cc3cc(Cl)ccc3[C@H]1N(C1CCCCC1)C(=O)c1ccccc12.
What is the InChIKey of ethyl (6aR,11aS)-9-chloro-6-cyclohexyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The InChIKey is HBYYHTMFRLFKDG-RDGATRHJSA-N. The full InChI is InChI=1S/C25H26ClNO3/c1-2-30-24(29)25-15-16-14-17(26)12-13-19(16)22(25)27(18-8-4-3-5-9-18)23(28)20-10-6-7-11-21(20)25/h6-7,10-14,18,22H,2-5,8-9,15H2,1H3/t22-,25+/m1/s1.
What are the key properties of ethyl (6aR,11aS)-9-chloro-6-cyclohexyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
ethyl (6aR,11aS)-9-chloro-6-cyclohexyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate has a molecular weight of 423.94 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6aR,11aS)-9-chloro-6-cyclohexyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate is sourced from PubChem (CID 53301248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).