ethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]acetate

C27H30N4O5 — CID 135961293

IUPACethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]acetate
SMILESC=CCN1C(=O)C(CC(=O)OCC)(CC(=O)OCC)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4
InChIInChI=1S/C27H30N4O5/c1-4-10-31-21-11-18-17-9-7-8-16-15-28-30-24(16)25(17)29-20(18)12-19(21)27(26(31)34,13-22(32)35-5-2)14-23(33)36-6-3/h4,11-12,15,29H,1,5-10,13-14H2,2-3H3,(H,28,30)
InChIKeyKTZMUXNJSWSQOI-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.72
Rot. Bonds8

About ethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]acetate

ethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]acetate (PubChem CID 135961293) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is ethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]acetate
PubChem CID135961293
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Nameethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]acetate
SMILESC=CCN1C(=O)C(CC(=O)OCC)(CC(=O)OCC)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4
InChIInChI=1S/C27H30N4O5/c1-4-10-31-21-11-18-17-9-7-8-16-15-28-30-24(16)25(17)29-20(18)12-19(21)27(26(31)34,13-22(32)35-5-2)14-23(33)36-6-3/h4,11-12,15,29H,1,5-10,13-14H2,2-3H3,(H,28,30)
InChIKeyKTZMUXNJSWSQOI-UHFFFAOYSA-N
XLogP3.72
TPSA117.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]acetate?
The IUPAC name of ethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]acetate (CID 135961293) is ethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]acetate.
What is the SMILES notation for ethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]acetate?
The canonical SMILES for ethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]acetate is C=CCN1C(=O)C(CC(=O)OCC)(CC(=O)OCC)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.
What is the InChIKey of ethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]acetate?
The InChIKey is KTZMUXNJSWSQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-4-10-31-21-11-18-17-9-7-8-16-15-28-30-24(16)25(17)29-20(18)12-19(21)27(26(31)34,13-22(32)35-5-2)14-23(33)36-6-3/h4,11-12,15,29H,1,5-10,13-14H2,2-3H3,(H,28,30).
What are the key properties of ethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]acetate?
ethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]acetate has a molecular weight of 490.56 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]acetate is sourced from PubChem (CID 135961293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).