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

C23H25NO4 — CID 53301273

IUPACethyl (6aR,11aS)-3-methoxy-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
SMILESCCOC(=O)[C@]12Cc3ccccc3[C@H]1N(C(C)C)C(=O)c1cc(OC)ccc12
InChIInChI=1S/C23H25NO4/c1-5-28-22(26)23-13-15-8-6-7-9-17(15)20(23)24(14(2)3)21(25)18-12-16(27-4)10-11-19(18)23/h6-12,14,20H,5,13H2,1-4H3/t20-,23+/m1/s1
InChIKeyZZJOVGCNYLJLEW-OFNKIYASSA-N
MW379.46 g/mol
LogP3.66
Rot. Bonds4

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

ethyl (6aR,11aS)-3-methoxy-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate (PubChem CID 53301273) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is ethyl (6aR,11aS)-3-methoxy-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate.

Molecular Properties

Compound Nameethyl (6aR,11aS)-3-methoxy-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
PubChem CID53301273
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Nameethyl (6aR,11aS)-3-methoxy-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
SMILESCCOC(=O)[C@]12Cc3ccccc3[C@H]1N(C(C)C)C(=O)c1cc(OC)ccc12
InChIInChI=1S/C23H25NO4/c1-5-28-22(26)23-13-15-8-6-7-9-17(15)20(23)24(14(2)3)21(25)18-12-16(27-4)10-11-19(18)23/h6-12,14,20H,5,13H2,1-4H3/t20-,23+/m1/s1
InChIKeyZZJOVGCNYLJLEW-OFNKIYASSA-N
XLogP3.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (6aR,11aS)-3-methoxy-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The IUPAC name of ethyl (6aR,11aS)-3-methoxy-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate (CID 53301273) is ethyl (6aR,11aS)-3-methoxy-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate.
What is the SMILES notation for ethyl (6aR,11aS)-3-methoxy-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The canonical SMILES for ethyl (6aR,11aS)-3-methoxy-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate is CCOC(=O)[C@]12Cc3ccccc3[C@H]1N(C(C)C)C(=O)c1cc(OC)ccc12.
What is the InChIKey of ethyl (6aR,11aS)-3-methoxy-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The InChIKey is ZZJOVGCNYLJLEW-OFNKIYASSA-N. The full InChI is InChI=1S/C23H25NO4/c1-5-28-22(26)23-13-15-8-6-7-9-17(15)20(23)24(14(2)3)21(25)18-12-16(27-4)10-11-19(18)23/h6-12,14,20H,5,13H2,1-4H3/t20-,23+/m1/s1.
What are the key properties of ethyl (6aR,11aS)-3-methoxy-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
ethyl (6aR,11aS)-3-methoxy-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6aR,11aS)-3-methoxy-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate is sourced from PubChem (CID 53301273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).