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

C24H25NO5 — CID 53301268

IUPACethyl (6aR,11aS)-6-(3-methoxy-3-oxopropyl)-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
SMILESCCOC(=O)[C@]12Cc3cc(C)ccc3[C@H]1N(CCC(=O)OC)C(=O)c1ccccc12
InChIInChI=1S/C24H25NO5/c1-4-30-23(28)24-14-16-13-15(2)9-10-17(16)21(24)25(12-11-20(26)29-3)22(27)18-7-5-6-8-19(18)24/h5-10,13,21H,4,11-12,14H2,1-3H3/t21-,24+/m1/s1
InChIKeyQDEJPUQTYQXQOV-QPPBQGQZSA-N
MW407.47 g/mol
LogP3.11
Rot. Bonds5

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

ethyl (6aR,11aS)-6-(3-methoxy-3-oxopropyl)-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate (PubChem CID 53301268) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl (6aR,11aS)-6-(3-methoxy-3-oxopropyl)-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate.

Molecular Properties

Compound Nameethyl (6aR,11aS)-6-(3-methoxy-3-oxopropyl)-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
PubChem CID53301268
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Nameethyl (6aR,11aS)-6-(3-methoxy-3-oxopropyl)-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
SMILESCCOC(=O)[C@]12Cc3cc(C)ccc3[C@H]1N(CCC(=O)OC)C(=O)c1ccccc12
InChIInChI=1S/C24H25NO5/c1-4-30-23(28)24-14-16-13-15(2)9-10-17(16)21(24)25(12-11-20(26)29-3)22(27)18-7-5-6-8-19(18)24/h5-10,13,21H,4,11-12,14H2,1-3H3/t21-,24+/m1/s1
InChIKeyQDEJPUQTYQXQOV-QPPBQGQZSA-N
XLogP3.11
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (6aR,11aS)-6-(3-methoxy-3-oxopropyl)-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The IUPAC name of ethyl (6aR,11aS)-6-(3-methoxy-3-oxopropyl)-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate (CID 53301268) is ethyl (6aR,11aS)-6-(3-methoxy-3-oxopropyl)-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate.
What is the SMILES notation for ethyl (6aR,11aS)-6-(3-methoxy-3-oxopropyl)-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The canonical SMILES for ethyl (6aR,11aS)-6-(3-methoxy-3-oxopropyl)-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate is CCOC(=O)[C@]12Cc3cc(C)ccc3[C@H]1N(CCC(=O)OC)C(=O)c1ccccc12.
What is the InChIKey of ethyl (6aR,11aS)-6-(3-methoxy-3-oxopropyl)-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The InChIKey is QDEJPUQTYQXQOV-QPPBQGQZSA-N. The full InChI is InChI=1S/C24H25NO5/c1-4-30-23(28)24-14-16-13-15(2)9-10-17(16)21(24)25(12-11-20(26)29-3)22(27)18-7-5-6-8-19(18)24/h5-10,13,21H,4,11-12,14H2,1-3H3/t21-,24+/m1/s1.
What are the key properties of ethyl (6aR,11aS)-6-(3-methoxy-3-oxopropyl)-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
ethyl (6aR,11aS)-6-(3-methoxy-3-oxopropyl)-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6aR,11aS)-6-(3-methoxy-3-oxopropyl)-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate is sourced from PubChem (CID 53301268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).