2-[13-(2-acetyloxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl acetate

C22H18N2O8 — CID 2852748

IUPAC2-[13-(2-acetyloxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl acetate
SMILESCC(=O)OCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCOC(C)=O)C3=O
InChIInChI=1S/C22H18N2O8/c1-11(25)31-9-7-23-19(27)13-3-5-15-18-16(6-4-14(17(13)18)20(23)28)22(30)24(21(15)29)8-10-32-12(2)26/h3-6H,7-10H2,1-2H3
InChIKeySIJOBQPRDLGSBC-UHFFFAOYSA-N
MW438.39 g/mol
LogP1.16
Rot. Bonds6

About 2-[13-(2-acetyloxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl acetate

2-[13-(2-acetyloxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl acetate (PubChem CID 2852748) has the molecular formula C22H18N2O8 and a molecular weight of 438.39 g/mol. Its IUPAC name is 2-[13-(2-acetyloxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl acetate.

Molecular Properties

Compound Name2-[13-(2-acetyloxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl acetate
PubChem CID2852748
Molecular FormulaC22H18N2O8
Molecular Weight438.39 g/mol
Exact Mass438.11
IUPAC Name2-[13-(2-acetyloxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl acetate
SMILESCC(=O)OCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCOC(C)=O)C3=O
InChIInChI=1S/C22H18N2O8/c1-11(25)31-9-7-23-19(27)13-3-5-15-18-16(6-4-14(17(13)18)20(23)28)22(30)24(21(15)29)8-10-32-12(2)26/h3-6H,7-10H2,1-2H3
InChIKeySIJOBQPRDLGSBC-UHFFFAOYSA-N
XLogP1.16
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[13-(2-acetyloxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[13-(2-acetyloxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl acetate?
The IUPAC name of 2-[13-(2-acetyloxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl acetate (CID 2852748) is 2-[13-(2-acetyloxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl acetate.
What is the SMILES notation for 2-[13-(2-acetyloxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl acetate?
The canonical SMILES for 2-[13-(2-acetyloxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl acetate is CC(=O)OCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCOC(C)=O)C3=O.
What is the InChIKey of 2-[13-(2-acetyloxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl acetate?
The InChIKey is SIJOBQPRDLGSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O8/c1-11(25)31-9-7-23-19(27)13-3-5-15-18-16(6-4-14(17(13)18)20(23)28)22(30)24(21(15)29)8-10-32-12(2)26/h3-6H,7-10H2,1-2H3.
What are the key properties of 2-[13-(2-acetyloxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl acetate?
2-[13-(2-acetyloxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl acetate has a molecular weight of 438.39 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-(2-acetyloxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl acetate is sourced from PubChem (CID 2852748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).