ethyl (6aR,11aS)-6-benzyl-8,9-dimethoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate

C28H27NO5 — CID 25223139

IUPACethyl (6aR,11aS)-6-benzyl-8,9-dimethoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
SMILESCCOC(=O)[C@]12Cc3cc(OC)c(OC)cc3[C@H]1N(Cc1ccccc1)C(=O)c1ccccc12
InChIInChI=1S/C28H27NO5/c1-4-34-27(31)28-16-19-14-23(32-2)24(33-3)15-21(19)25(28)29(17-18-10-6-5-7-11-18)26(30)20-12-8-9-13-22(20)28/h5-15,25H,4,16-17H2,1-3H3/t25-,28+/m1/s1
InChIKeyCXLLNFQVBIVTIG-NAKRPHOHSA-N
MW457.53 g/mol
LogP4.46
Rot. Bonds6

About ethyl (6aR,11aS)-6-benzyl-8,9-dimethoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate

ethyl (6aR,11aS)-6-benzyl-8,9-dimethoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate (PubChem CID 25223139) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is ethyl (6aR,11aS)-6-benzyl-8,9-dimethoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate.

Molecular Properties

Compound Nameethyl (6aR,11aS)-6-benzyl-8,9-dimethoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
PubChem CID25223139
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Nameethyl (6aR,11aS)-6-benzyl-8,9-dimethoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
SMILESCCOC(=O)[C@]12Cc3cc(OC)c(OC)cc3[C@H]1N(Cc1ccccc1)C(=O)c1ccccc12
InChIInChI=1S/C28H27NO5/c1-4-34-27(31)28-16-19-14-23(32-2)24(33-3)15-21(19)25(28)29(17-18-10-6-5-7-11-18)26(30)20-12-8-9-13-22(20)28/h5-15,25H,4,16-17H2,1-3H3/t25-,28+/m1/s1
InChIKeyCXLLNFQVBIVTIG-NAKRPHOHSA-N
XLogP4.46
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.46
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-benzyl-8,9-dimethoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The IUPAC name of ethyl (6aR,11aS)-6-benzyl-8,9-dimethoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate (CID 25223139) is ethyl (6aR,11aS)-6-benzyl-8,9-dimethoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate.
What is the SMILES notation for ethyl (6aR,11aS)-6-benzyl-8,9-dimethoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The canonical SMILES for ethyl (6aR,11aS)-6-benzyl-8,9-dimethoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate is CCOC(=O)[C@]12Cc3cc(OC)c(OC)cc3[C@H]1N(Cc1ccccc1)C(=O)c1ccccc12.
What is the InChIKey of ethyl (6aR,11aS)-6-benzyl-8,9-dimethoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The InChIKey is CXLLNFQVBIVTIG-NAKRPHOHSA-N. The full InChI is InChI=1S/C28H27NO5/c1-4-34-27(31)28-16-19-14-23(32-2)24(33-3)15-21(19)25(28)29(17-18-10-6-5-7-11-18)26(30)20-12-8-9-13-22(20)28/h5-15,25H,4,16-17H2,1-3H3/t25-,28+/m1/s1.
What are the key properties of ethyl (6aR,11aS)-6-benzyl-8,9-dimethoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
ethyl (6aR,11aS)-6-benzyl-8,9-dimethoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6aR,11aS)-6-benzyl-8,9-dimethoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate is sourced from PubChem (CID 25223139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).