ethyl 4-[1-[(3-benzyl-9-oxo-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl)methyl]triazol-4-yl]butanoate

C27H28N4O4 — CID 164619257

IUPACethyl 4-[1-[(3-benzyl-9-oxo-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl)methyl]triazol-4-yl]butanoate
SMILESCCOC(=O)CCCc1cn(CC2Cc3cn(Cc4ccccc4)c4cccc(c34)C(=O)O2)nn1
InChIInChI=1S/C27H28N4O4/c1-2-34-25(32)13-6-10-21-17-31(29-28-21)18-22-14-20-16-30(15-19-8-4-3-5-9-19)24-12-7-11-23(26(20)24)27(33)35-22/h3-5,7-9,11-12,16-17,22H,2,6,10,13-15,18H2,1H3
InChIKeyLUTVCXPKMXWCAQ-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.95
Rot. Bonds9

About ethyl 4-[1-[(3-benzyl-9-oxo-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl)methyl]triazol-4-yl]butanoate

ethyl 4-[1-[(3-benzyl-9-oxo-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl)methyl]triazol-4-yl]butanoate (PubChem CID 164619257) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is ethyl 4-[1-[(3-benzyl-9-oxo-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl)methyl]triazol-4-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[1-[(3-benzyl-9-oxo-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl)methyl]triazol-4-yl]butanoate
PubChem CID164619257
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Nameethyl 4-[1-[(3-benzyl-9-oxo-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl)methyl]triazol-4-yl]butanoate
SMILESCCOC(=O)CCCc1cn(CC2Cc3cn(Cc4ccccc4)c4cccc(c34)C(=O)O2)nn1
InChIInChI=1S/C27H28N4O4/c1-2-34-25(32)13-6-10-21-17-31(29-28-21)18-22-14-20-16-30(15-19-8-4-3-5-9-19)24-12-7-11-23(26(20)24)27(33)35-22/h3-5,7-9,11-12,16-17,22H,2,6,10,13-15,18H2,1H3
InChIKeyLUTVCXPKMXWCAQ-UHFFFAOYSA-N
XLogP3.95
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[1-[(3-benzyl-9-oxo-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl)methyl]triazol-4-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(3-benzyl-9-oxo-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl)methyl]triazol-4-yl]butanoate?
The IUPAC name of ethyl 4-[1-[(3-benzyl-9-oxo-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl)methyl]triazol-4-yl]butanoate (CID 164619257) is ethyl 4-[1-[(3-benzyl-9-oxo-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl)methyl]triazol-4-yl]butanoate.
What is the SMILES notation for ethyl 4-[1-[(3-benzyl-9-oxo-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl)methyl]triazol-4-yl]butanoate?
The canonical SMILES for ethyl 4-[1-[(3-benzyl-9-oxo-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl)methyl]triazol-4-yl]butanoate is CCOC(=O)CCCc1cn(CC2Cc3cn(Cc4ccccc4)c4cccc(c34)C(=O)O2)nn1.
What is the InChIKey of ethyl 4-[1-[(3-benzyl-9-oxo-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl)methyl]triazol-4-yl]butanoate?
The InChIKey is LUTVCXPKMXWCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-2-34-25(32)13-6-10-21-17-31(29-28-21)18-22-14-20-16-30(15-19-8-4-3-5-9-19)24-12-7-11-23(26(20)24)27(33)35-22/h3-5,7-9,11-12,16-17,22H,2,6,10,13-15,18H2,1H3.
What are the key properties of ethyl 4-[1-[(3-benzyl-9-oxo-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl)methyl]triazol-4-yl]butanoate?
ethyl 4-[1-[(3-benzyl-9-oxo-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl)methyl]triazol-4-yl]butanoate has a molecular weight of 472.55 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(3-benzyl-9-oxo-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl)methyl]triazol-4-yl]butanoate is sourced from PubChem (CID 164619257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).