ethyl 2-[10-(2-ethoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate

C18H18N6O4 — CID 4065674

IUPACethyl 2-[10-(2-ethoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate
SMILESCCOC(=O)Cc1nnc2c3nnc(CC(=O)OCC)n3c3ccccc3n12
InChIInChI=1S/C18H18N6O4/c1-3-27-15(25)9-13-19-21-17-18-22-20-14(10-16(26)28-4-2)24(18)12-8-6-5-7-11(12)23(13)17/h5-8H,3-4,9-10H2,1-2H3
InChIKeyBLWZDFPTICDWJQ-UHFFFAOYSA-N
MW382.38 g/mol
LogP1.14
Rot. Bonds6

About ethyl 2-[10-(2-ethoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate

ethyl 2-[10-(2-ethoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate (PubChem CID 4065674) has the molecular formula C18H18N6O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is ethyl 2-[10-(2-ethoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[10-(2-ethoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate
PubChem CID4065674
Molecular FormulaC18H18N6O4
Molecular Weight382.38 g/mol
Exact Mass382.14
IUPAC Nameethyl 2-[10-(2-ethoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate
SMILESCCOC(=O)Cc1nnc2c3nnc(CC(=O)OCC)n3c3ccccc3n12
InChIInChI=1S/C18H18N6O4/c1-3-27-15(25)9-13-19-21-17-18-22-20-14(10-16(26)28-4-2)24(18)12-8-6-5-7-11(12)23(13)17/h5-8H,3-4,9-10H2,1-2H3
InChIKeyBLWZDFPTICDWJQ-UHFFFAOYSA-N
XLogP1.14
TPSA112.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[10-(2-ethoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[10-(2-ethoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate?
The IUPAC name of ethyl 2-[10-(2-ethoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate (CID 4065674) is ethyl 2-[10-(2-ethoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[10-(2-ethoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate?
The canonical SMILES for ethyl 2-[10-(2-ethoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate is CCOC(=O)Cc1nnc2c3nnc(CC(=O)OCC)n3c3ccccc3n12.
What is the InChIKey of ethyl 2-[10-(2-ethoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate?
The InChIKey is BLWZDFPTICDWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4/c1-3-27-15(25)9-13-19-21-17-18-22-20-14(10-16(26)28-4-2)24(18)12-8-6-5-7-11(12)23(13)17/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 2-[10-(2-ethoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate?
ethyl 2-[10-(2-ethoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate has a molecular weight of 382.38 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[10-(2-ethoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate is sourced from PubChem (CID 4065674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).