2-(5,7,12,14-tetraoxo-13-pentan-3-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)butyl prop-2-enoate

C26H26N2O6 — CID 118176349

IUPAC2-(5,7,12,14-tetraoxo-13-pentan-3-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)butyl prop-2-enoate
SMILESC=CC(=O)OCC(CC)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(C(CC)CC)C3=O
InChIInChI=1S/C26H26N2O6/c1-5-14(6-2)27-23(30)16-9-11-18-22-19(12-10-17(21(16)22)24(27)31)26(33)28(25(18)32)15(7-3)13-34-20(29)8-4/h8-12,14-15H,4-7,13H2,1-3H3
InChIKeyWCYVRGMZXBTBFA-UHFFFAOYSA-N
MW462.50 g/mol
LogP3.73
Rot. Bonds8

About 2-(5,7,12,14-tetraoxo-13-pentan-3-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)butyl prop-2-enoate

2-(5,7,12,14-tetraoxo-13-pentan-3-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)butyl prop-2-enoate (PubChem CID 118176349) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is 2-(5,7,12,14-tetraoxo-13-pentan-3-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)butyl prop-2-enoate.

Molecular Properties

Compound Name2-(5,7,12,14-tetraoxo-13-pentan-3-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)butyl prop-2-enoate
PubChem CID118176349
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name2-(5,7,12,14-tetraoxo-13-pentan-3-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)butyl prop-2-enoate
SMILESC=CC(=O)OCC(CC)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(C(CC)CC)C3=O
InChIInChI=1S/C26H26N2O6/c1-5-14(6-2)27-23(30)16-9-11-18-22-19(12-10-17(21(16)22)24(27)31)26(33)28(25(18)32)15(7-3)13-34-20(29)8-4/h8-12,14-15H,4-7,13H2,1-3H3
InChIKeyWCYVRGMZXBTBFA-UHFFFAOYSA-N
XLogP3.73
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(5,7,12,14-tetraoxo-13-pentan-3-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)butyl prop-2-enoate with MolForge

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Related Compounds

[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
[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-3-methylbutyl] prop-2-enoate
CID 59769103
2-(2,3-dimethylaziridin-1-yl)butyl prop-2-enoate
CID 54380739
ethane;[6,8,17,19-tetraoxo-18-(prop-2-enoyloxymethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]methyl prop-2-enoate
CID 91145744
2-(18-methyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl prop-2-enoate
CID 122517913
anthracene-9,10-dione;ethyl prop-2-enoate
CID 70637632
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
11-(2-methoxyethoxy)-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 135271196
5-bromo-16-pentan-3-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 122385908
6-pentan-3-yl-13-(2,3,5,6-tetrafluoro-4-pentan-3-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 146355844
(2-ethyl-3-oxobutyl) prop-2-enoate
CID 20778543
2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione
CID 7472002

Frequently Asked Questions

What is the IUPAC name of 2-(5,7,12,14-tetraoxo-13-pentan-3-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)butyl prop-2-enoate?
The IUPAC name of 2-(5,7,12,14-tetraoxo-13-pentan-3-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)butyl prop-2-enoate (CID 118176349) is 2-(5,7,12,14-tetraoxo-13-pentan-3-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)butyl prop-2-enoate.
What is the SMILES notation for 2-(5,7,12,14-tetraoxo-13-pentan-3-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)butyl prop-2-enoate?
The canonical SMILES for 2-(5,7,12,14-tetraoxo-13-pentan-3-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)butyl prop-2-enoate is C=CC(=O)OCC(CC)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(C(CC)CC)C3=O.
What is the InChIKey of 2-(5,7,12,14-tetraoxo-13-pentan-3-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)butyl prop-2-enoate?
The InChIKey is WCYVRGMZXBTBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-5-14(6-2)27-23(30)16-9-11-18-22-19(12-10-17(21(16)22)24(27)31)26(33)28(25(18)32)15(7-3)13-34-20(29)8-4/h8-12,14-15H,4-7,13H2,1-3H3.
What are the key properties of 2-(5,7,12,14-tetraoxo-13-pentan-3-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)butyl prop-2-enoate?
2-(5,7,12,14-tetraoxo-13-pentan-3-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)butyl prop-2-enoate has a molecular weight of 462.50 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7,12,14-tetraoxo-13-pentan-3-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)butyl prop-2-enoate is sourced from PubChem (CID 118176349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).