ethanimidoyl 13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboximidate

C24H26N6O3 — CID 167287507

IUPACethanimidoyl 13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboximidate
SMILES[H]/N=C(\O/C(C)=N/[H])c1cccc2nc3n(c12)C(C)CCCCNC(=O)c1cccc(c1)C(=O)N3
InChIInChI=1S/C24H26N6O3/c1-14-7-3-4-12-27-22(31)16-8-5-9-17(13-16)23(32)29-24-28-19-11-6-10-18(20(19)30(14)24)21(26)33-15(2)25/h5-6,8-11,13-14,25-26H,3-4,7,12H2,1-2H3,(H,27,31)(H,28,29,32)/b25-15+,26-21-
InChIKeyKZNVXLOLHBIGTD-CWJWPRAQSA-N
MW446.51 g/mol
LogP4.10
Rot. Bonds1

About ethanimidoyl 13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboximidate

ethanimidoyl 13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboximidate (PubChem CID 167287507) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is ethanimidoyl 13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboximidate.

Molecular Properties

Compound Nameethanimidoyl 13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboximidate
PubChem CID167287507
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Nameethanimidoyl 13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboximidate
SMILES[H]/N=C(\O/C(C)=N/[H])c1cccc2nc3n(c12)C(C)CCCCNC(=O)c1cccc(c1)C(=O)N3
InChIInChI=1S/C24H26N6O3/c1-14-7-3-4-12-27-22(31)16-8-5-9-17(13-16)23(32)29-24-28-19-11-6-10-18(20(19)30(14)24)21(26)33-15(2)25/h5-6,8-11,13-14,25-26H,3-4,7,12H2,1-2H3,(H,27,31)(H,28,29,32)/b25-15+,26-21-
InChIKeyKZNVXLOLHBIGTD-CWJWPRAQSA-N
XLogP4.10
TPSA132.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethanimidoyl 13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboximidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethanimidoyl 13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboximidate?
The IUPAC name of ethanimidoyl 13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboximidate (CID 167287507) is ethanimidoyl 13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboximidate.
What is the SMILES notation for ethanimidoyl 13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboximidate?
The canonical SMILES for ethanimidoyl 13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboximidate is [H]/N=C(\O/C(C)=N/[H])c1cccc2nc3n(c12)C(C)CCCCNC(=O)c1cccc(c1)C(=O)N3.
What is the InChIKey of ethanimidoyl 13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboximidate?
The InChIKey is KZNVXLOLHBIGTD-CWJWPRAQSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-14-7-3-4-12-27-22(31)16-8-5-9-17(13-16)23(32)29-24-28-19-11-6-10-18(20(19)30(14)24)21(26)33-15(2)25/h5-6,8-11,13-14,25-26H,3-4,7,12H2,1-2H3,(H,27,31)(H,28,29,32)/b25-15+,26-21-.
What are the key properties of ethanimidoyl 13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboximidate?
ethanimidoyl 13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboximidate has a molecular weight of 446.51 g/mol, XLogP of 4.10, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimidoyl 13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboximidate is sourced from PubChem (CID 167287507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).