ethyl 4-[(3R,5E,7aS,11aS)-5-(2-methoxy-2-oxoethylidene)-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate

C26H33NO5 — CID 46703396

IUPACethyl 4-[(3R,5E,7aS,11aS)-5-(2-methoxy-2-oxoethylidene)-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate
SMILESCCOC(=O)CCCC1=CCC[C@@]23OC[C@@H](c4ccccc4)N2/C(=C/C(=O)OC)CC[C@@H]13
InChIInChI=1S/C26H33NO5/c1-3-31-24(28)13-7-11-19-12-8-16-26-22(19)15-14-21(17-25(29)30-2)27(26)23(18-32-26)20-9-5-4-6-10-20/h4-6,9-10,12,17,22-23H,3,7-8,11,13-16,18H2,1-2H3/b21-17+/t22-,23-,26-/m0/s1
InChIKeyKGCXHYLQSPRUJZ-RTBQBIPKSA-N
MW439.55 g/mol
LogP4.68
Rot. Bonds7

About ethyl 4-[(3R,5E,7aS,11aS)-5-(2-methoxy-2-oxoethylidene)-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate

ethyl 4-[(3R,5E,7aS,11aS)-5-(2-methoxy-2-oxoethylidene)-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate (PubChem CID 46703396) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is ethyl 4-[(3R,5E,7aS,11aS)-5-(2-methoxy-2-oxoethylidene)-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3R,5E,7aS,11aS)-5-(2-methoxy-2-oxoethylidene)-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate
PubChem CID46703396
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Nameethyl 4-[(3R,5E,7aS,11aS)-5-(2-methoxy-2-oxoethylidene)-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate
SMILESCCOC(=O)CCCC1=CCC[C@@]23OC[C@@H](c4ccccc4)N2/C(=C/C(=O)OC)CC[C@@H]13
InChIInChI=1S/C26H33NO5/c1-3-31-24(28)13-7-11-19-12-8-16-26-22(19)15-14-21(17-25(29)30-2)27(26)23(18-32-26)20-9-5-4-6-10-20/h4-6,9-10,12,17,22-23H,3,7-8,11,13-16,18H2,1-2H3/b21-17+/t22-,23-,26-/m0/s1
InChIKeyKGCXHYLQSPRUJZ-RTBQBIPKSA-N
XLogP4.68
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[(3R,5E,7aS,11aS)-5-(2-methoxy-2-oxoethylidene)-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R,5E,7aS,11aS)-5-(2-methoxy-2-oxoethylidene)-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate?
The IUPAC name of ethyl 4-[(3R,5E,7aS,11aS)-5-(2-methoxy-2-oxoethylidene)-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate (CID 46703396) is ethyl 4-[(3R,5E,7aS,11aS)-5-(2-methoxy-2-oxoethylidene)-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate.
What is the SMILES notation for ethyl 4-[(3R,5E,7aS,11aS)-5-(2-methoxy-2-oxoethylidene)-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate?
The canonical SMILES for ethyl 4-[(3R,5E,7aS,11aS)-5-(2-methoxy-2-oxoethylidene)-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate is CCOC(=O)CCCC1=CCC[C@@]23OC[C@@H](c4ccccc4)N2/C(=C/C(=O)OC)CC[C@@H]13.
What is the InChIKey of ethyl 4-[(3R,5E,7aS,11aS)-5-(2-methoxy-2-oxoethylidene)-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate?
The InChIKey is KGCXHYLQSPRUJZ-RTBQBIPKSA-N. The full InChI is InChI=1S/C26H33NO5/c1-3-31-24(28)13-7-11-19-12-8-16-26-22(19)15-14-21(17-25(29)30-2)27(26)23(18-32-26)20-9-5-4-6-10-20/h4-6,9-10,12,17,22-23H,3,7-8,11,13-16,18H2,1-2H3/b21-17+/t22-,23-,26-/m0/s1.
What are the key properties of ethyl 4-[(3R,5E,7aS,11aS)-5-(2-methoxy-2-oxoethylidene)-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate?
ethyl 4-[(3R,5E,7aS,11aS)-5-(2-methoxy-2-oxoethylidene)-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate has a molecular weight of 439.55 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R,5E,7aS,11aS)-5-(2-methoxy-2-oxoethylidene)-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate is sourced from PubChem (CID 46703396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).