[5,7,12,14-tetraoxo-13-(prop-2-enoyloxymethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl prop-2-enoate

C22H14N2O8 — CID 130410591

IUPAC[5,7,12,14-tetraoxo-13-(prop-2-enoyloxymethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(COC(=O)C=C)C3=O
InChIInChI=1S/C22H14N2O8/c1-3-15(25)31-9-23-19(27)11-5-7-13-18-14(8-6-12(17(11)18)20(23)28)22(30)24(21(13)29)10-32-16(26)4-2/h3-8H,1-2,9-10H2
InChIKeyVLDLDYWSIXRSKJ-UHFFFAOYSA-N
MW434.36 g/mol
LogP1.41
Rot. Bonds6

About [5,7,12,14-tetraoxo-13-(prop-2-enoyloxymethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl prop-2-enoate

[5,7,12,14-tetraoxo-13-(prop-2-enoyloxymethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl prop-2-enoate (PubChem CID 130410591) has the molecular formula C22H14N2O8 and a molecular weight of 434.36 g/mol. Its IUPAC name is [5,7,12,14-tetraoxo-13-(prop-2-enoyloxymethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl prop-2-enoate.

Molecular Properties

Compound Name[5,7,12,14-tetraoxo-13-(prop-2-enoyloxymethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl prop-2-enoate
PubChem CID130410591
Molecular FormulaC22H14N2O8
Molecular Weight434.36 g/mol
Exact Mass434.08
IUPAC Name[5,7,12,14-tetraoxo-13-(prop-2-enoyloxymethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(COC(=O)C=C)C3=O
InChIInChI=1S/C22H14N2O8/c1-3-15(25)31-9-23-19(27)11-5-7-13-18-14(8-6-12(17(11)18)20(23)28)22(30)24(21(13)29)10-32-16(26)4-2/h3-8H,1-2,9-10H2
InChIKeyVLDLDYWSIXRSKJ-UHFFFAOYSA-N
XLogP1.41
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5,7,12,14-tetraoxo-13-(prop-2-enoyloxymethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl prop-2-enoate?
The IUPAC name of [5,7,12,14-tetraoxo-13-(prop-2-enoyloxymethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl prop-2-enoate (CID 130410591) is [5,7,12,14-tetraoxo-13-(prop-2-enoyloxymethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl prop-2-enoate.
What is the SMILES notation for [5,7,12,14-tetraoxo-13-(prop-2-enoyloxymethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl prop-2-enoate?
The canonical SMILES for [5,7,12,14-tetraoxo-13-(prop-2-enoyloxymethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl prop-2-enoate is C=CC(=O)OCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(COC(=O)C=C)C3=O.
What is the InChIKey of [5,7,12,14-tetraoxo-13-(prop-2-enoyloxymethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl prop-2-enoate?
The InChIKey is VLDLDYWSIXRSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O8/c1-3-15(25)31-9-23-19(27)11-5-7-13-18-14(8-6-12(17(11)18)20(23)28)22(30)24(21(13)29)10-32-16(26)4-2/h3-8H,1-2,9-10H2.
What are the key properties of [5,7,12,14-tetraoxo-13-(prop-2-enoyloxymethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl prop-2-enoate?
[5,7,12,14-tetraoxo-13-(prop-2-enoyloxymethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl prop-2-enoate has a molecular weight of 434.36 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7,12,14-tetraoxo-13-(prop-2-enoyloxymethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl prop-2-enoate is sourced from PubChem (CID 130410591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).