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

C25H29NO4 — CID 53301244

IUPACethyl (6aR,11aS)-9-methoxy-5-oxo-6-pentyl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
SMILESCCCCCN1C(=O)c2ccccc2[C@@]2(C(=O)OCC)Cc3cc(OC)ccc3[C@@H]12
InChIInChI=1S/C25H29NO4/c1-4-6-9-14-26-22-19-13-12-18(29-3)15-17(19)16-25(22,24(28)30-5-2)21-11-8-7-10-20(21)23(26)27/h7-8,10-13,15,22H,4-6,9,14,16H2,1-3H3/t22-,25+/m1/s1
InChIKeyJOBAMDLRCCZKTP-RDGATRHJSA-N
MW407.51 g/mol
LogP4.44
Rot. Bonds7

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

ethyl (6aR,11aS)-9-methoxy-5-oxo-6-pentyl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate (PubChem CID 53301244) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is ethyl (6aR,11aS)-9-methoxy-5-oxo-6-pentyl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate.

Molecular Properties

Compound Nameethyl (6aR,11aS)-9-methoxy-5-oxo-6-pentyl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
PubChem CID53301244
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Nameethyl (6aR,11aS)-9-methoxy-5-oxo-6-pentyl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
SMILESCCCCCN1C(=O)c2ccccc2[C@@]2(C(=O)OCC)Cc3cc(OC)ccc3[C@@H]12
InChIInChI=1S/C25H29NO4/c1-4-6-9-14-26-22-19-13-12-18(29-3)15-17(19)16-25(22,24(28)30-5-2)21-11-8-7-10-20(21)23(26)27/h7-8,10-13,15,22H,4-6,9,14,16H2,1-3H3/t22-,25+/m1/s1
InChIKeyJOBAMDLRCCZKTP-RDGATRHJSA-N
XLogP4.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (6aR,11aS)-9-methoxy-5-oxo-6-pentyl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The IUPAC name of ethyl (6aR,11aS)-9-methoxy-5-oxo-6-pentyl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate (CID 53301244) is ethyl (6aR,11aS)-9-methoxy-5-oxo-6-pentyl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate.
What is the SMILES notation for ethyl (6aR,11aS)-9-methoxy-5-oxo-6-pentyl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The canonical SMILES for ethyl (6aR,11aS)-9-methoxy-5-oxo-6-pentyl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate is CCCCCN1C(=O)c2ccccc2[C@@]2(C(=O)OCC)Cc3cc(OC)ccc3[C@@H]12.
What is the InChIKey of ethyl (6aR,11aS)-9-methoxy-5-oxo-6-pentyl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The InChIKey is JOBAMDLRCCZKTP-RDGATRHJSA-N. The full InChI is InChI=1S/C25H29NO4/c1-4-6-9-14-26-22-19-13-12-18(29-3)15-17(19)16-25(22,24(28)30-5-2)21-11-8-7-10-20(21)23(26)27/h7-8,10-13,15,22H,4-6,9,14,16H2,1-3H3/t22-,25+/m1/s1.
What are the key properties of ethyl (6aR,11aS)-9-methoxy-5-oxo-6-pentyl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
ethyl (6aR,11aS)-9-methoxy-5-oxo-6-pentyl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6aR,11aS)-9-methoxy-5-oxo-6-pentyl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate is sourced from PubChem (CID 53301244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).