ethyl 17,24-dioxo-15-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene-26-carboxylate

C28H17NO4 — CID 10455426

IUPACethyl 17,24-dioxo-15-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene-26-carboxylate
SMILESCCOC(=O)c1c2c(nc3c4ccccc4c4ccccc4c13)C(=O)c1ccccc1C2=O
InChIInChI=1S/C28H17NO4/c1-2-33-28(32)22-21-17-11-5-3-9-15(17)16-10-4-6-12-18(16)24(21)29-25-23(22)26(30)19-13-7-8-14-20(19)27(25)31/h3-14H,2H2,1H3
InChIKeyNIDGXISNOUROHA-UHFFFAOYSA-N
MW431.45 g/mol
LogP5.49
Rot. Bonds2

About ethyl 17,24-dioxo-15-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene-26-carboxylate

ethyl 17,24-dioxo-15-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene-26-carboxylate (PubChem CID 10455426) has the molecular formula C28H17NO4 and a molecular weight of 431.45 g/mol. Its IUPAC name is ethyl 17,24-dioxo-15-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene-26-carboxylate.

Molecular Properties

Compound Nameethyl 17,24-dioxo-15-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene-26-carboxylate
PubChem CID10455426
Molecular FormulaC28H17NO4
Molecular Weight431.45 g/mol
Exact Mass431.12
IUPAC Nameethyl 17,24-dioxo-15-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene-26-carboxylate
SMILESCCOC(=O)c1c2c(nc3c4ccccc4c4ccccc4c13)C(=O)c1ccccc1C2=O
InChIInChI=1S/C28H17NO4/c1-2-33-28(32)22-21-17-11-5-3-9-15(17)16-10-4-6-12-18(16)24(21)29-25-23(22)26(30)19-13-7-8-14-20(19)27(25)31/h3-14H,2H2,1H3
InChIKeyNIDGXISNOUROHA-UHFFFAOYSA-N
XLogP5.49
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethyl 17,24-dioxo-15-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene-26-carboxylate with MolForge

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Related Compounds

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diethyl phenanthrene-9,10-dicarboxylate
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ethyl 2,4-dimethyl-6,11-dioxotetracene-5-carboxylate
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diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate
CID 10834680
ethyl 1,3,4-trimethyltriphenylene-2-carboxylate
CID 71733797
tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate
CID 134962471
ethyl 10-methyl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-11-carboxylate
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ethyl 1-bromo-6,11-dioxotetracene-5-carboxylate
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ethyl 4-oxo-2H-indeno[1,2-c]pyrazole-3-carboxylate
CID 154276205
ethyl 3-bromo-6,11-dioxotetracene-5-carboxylate
CID 11327304
ethyl 2-(chloromethyl)-4,9-dioxo-1H-benzo[f]indole-3-carboxylate
CID 10710625

Frequently Asked Questions

What is the IUPAC name of ethyl 17,24-dioxo-15-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene-26-carboxylate?
The IUPAC name of ethyl 17,24-dioxo-15-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene-26-carboxylate (CID 10455426) is ethyl 17,24-dioxo-15-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene-26-carboxylate.
What is the SMILES notation for ethyl 17,24-dioxo-15-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene-26-carboxylate?
The canonical SMILES for ethyl 17,24-dioxo-15-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene-26-carboxylate is CCOC(=O)c1c2c(nc3c4ccccc4c4ccccc4c13)C(=O)c1ccccc1C2=O.
What is the InChIKey of ethyl 17,24-dioxo-15-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene-26-carboxylate?
The InChIKey is NIDGXISNOUROHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17NO4/c1-2-33-28(32)22-21-17-11-5-3-9-15(17)16-10-4-6-12-18(16)24(21)29-25-23(22)26(30)19-13-7-8-14-20(19)27(25)31/h3-14H,2H2,1H3.
What are the key properties of ethyl 17,24-dioxo-15-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene-26-carboxylate?
ethyl 17,24-dioxo-15-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene-26-carboxylate has a molecular weight of 431.45 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 17,24-dioxo-15-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene-26-carboxylate is sourced from PubChem (CID 10455426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).