diethyl (13S,16R)-5,6-dimethyl-4-nitro-11,15-dioxo-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate

C20H23N5O8 — CID 135016289

IUPACdiethyl (13S,16R)-5,6-dimethyl-4-nitro-11,15-dioxo-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate
SMILESCCOC(=O)[C@@]12NC(=O)N3Cc4cc(C)c(C)c([N+](=O)[O-])c4CN(C(=O)N1)[C@]32C(=O)OCC
InChIInChI=1S/C20H23N5O8/c1-5-32-15(26)19-20(16(27)33-6-2)23(17(28)21-19)8-12-7-10(3)11(4)14(25(30)31)13(12)9-24(20)18(29)22-19/h7H,5-6,8-9H2,1-4H3,(H,21,28)(H,22,29)/t19-,20+/m1/s1
InChIKeyMSRFHYMZRUEAKT-UXHICEINSA-N
MW461.43 g/mol
LogP0.79
Rot. Bonds5

About diethyl (13S,16R)-5,6-dimethyl-4-nitro-11,15-dioxo-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate

diethyl (13S,16R)-5,6-dimethyl-4-nitro-11,15-dioxo-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate (PubChem CID 135016289) has the molecular formula C20H23N5O8 and a molecular weight of 461.43 g/mol. Its IUPAC name is diethyl (13S,16R)-5,6-dimethyl-4-nitro-11,15-dioxo-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate.

Molecular Properties

Compound Namediethyl (13S,16R)-5,6-dimethyl-4-nitro-11,15-dioxo-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate
PubChem CID135016289
Molecular FormulaC20H23N5O8
Molecular Weight461.43 g/mol
Exact Mass461.15
IUPAC Namediethyl (13S,16R)-5,6-dimethyl-4-nitro-11,15-dioxo-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate
SMILESCCOC(=O)[C@@]12NC(=O)N3Cc4cc(C)c(C)c([N+](=O)[O-])c4CN(C(=O)N1)[C@]32C(=O)OCC
InChIInChI=1S/C20H23N5O8/c1-5-32-15(26)19-20(16(27)33-6-2)23(17(28)21-19)8-12-7-10(3)11(4)14(25(30)31)13(12)9-24(20)18(29)22-19/h7H,5-6,8-9H2,1-4H3,(H,21,28)(H,22,29)/t19-,20+/m1/s1
InChIKeyMSRFHYMZRUEAKT-UXHICEINSA-N
XLogP0.79
TPSA160.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze diethyl (13S,16R)-5,6-dimethyl-4-nitro-11,15-dioxo-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate 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 diethyl (13S,16R)-5,6-dimethyl-4-nitro-11,15-dioxo-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate?
The IUPAC name of diethyl (13S,16R)-5,6-dimethyl-4-nitro-11,15-dioxo-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate (CID 135016289) is diethyl (13S,16R)-5,6-dimethyl-4-nitro-11,15-dioxo-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate.
What is the SMILES notation for diethyl (13S,16R)-5,6-dimethyl-4-nitro-11,15-dioxo-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate?
The canonical SMILES for diethyl (13S,16R)-5,6-dimethyl-4-nitro-11,15-dioxo-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate is CCOC(=O)[C@@]12NC(=O)N3Cc4cc(C)c(C)c([N+](=O)[O-])c4CN(C(=O)N1)[C@]32C(=O)OCC.
What is the InChIKey of diethyl (13S,16R)-5,6-dimethyl-4-nitro-11,15-dioxo-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate?
The InChIKey is MSRFHYMZRUEAKT-UXHICEINSA-N. The full InChI is InChI=1S/C20H23N5O8/c1-5-32-15(26)19-20(16(27)33-6-2)23(17(28)21-19)8-12-7-10(3)11(4)14(25(30)31)13(12)9-24(20)18(29)22-19/h7H,5-6,8-9H2,1-4H3,(H,21,28)(H,22,29)/t19-,20+/m1/s1.
What are the key properties of diethyl (13S,16R)-5,6-dimethyl-4-nitro-11,15-dioxo-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate?
diethyl (13S,16R)-5,6-dimethyl-4-nitro-11,15-dioxo-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate has a molecular weight of 461.43 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (13S,16R)-5,6-dimethyl-4-nitro-11,15-dioxo-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate is sourced from PubChem (CID 135016289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).