tert-butyl (7R,11S)-9-methyl-8,10-dioxo-4,6,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2,4,13,15,17-hexaene-19-carboxylate

C21H20N4O4 — CID 10949216

IUPACtert-butyl (7R,11S)-9-methyl-8,10-dioxo-4,6,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2,4,13,15,17-hexaene-19-carboxylate
SMILESCN1C(=O)[C@H]2c3c(n(C(=O)OC(C)(C)C)c4ccccc34)-c3cncn3[C@H]2C1=O
InChIInChI=1S/C21H20N4O4/c1-21(2,3)29-20(28)25-12-8-6-5-7-11(12)14-15-17(19(27)23(4)18(15)26)24-10-22-9-13(24)16(14)25/h5-10,15,17H,1-4H3/t15-,17+/m0/s1
InChIKeyUBLWHEBNMBEJGR-DOTOQJQBSA-N
MW392.42 g/mol
LogP2.92
Rot. Bonds

About tert-butyl (7R,11S)-9-methyl-8,10-dioxo-4,6,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2,4,13,15,17-hexaene-19-carboxylate

tert-butyl (7R,11S)-9-methyl-8,10-dioxo-4,6,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2,4,13,15,17-hexaene-19-carboxylate (PubChem CID 10949216) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is tert-butyl (7R,11S)-9-methyl-8,10-dioxo-4,6,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2,4,13,15,17-hexaene-19-carboxylate.

Molecular Properties

Compound Nametert-butyl (7R,11S)-9-methyl-8,10-dioxo-4,6,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2,4,13,15,17-hexaene-19-carboxylate
PubChem CID10949216
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Nametert-butyl (7R,11S)-9-methyl-8,10-dioxo-4,6,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2,4,13,15,17-hexaene-19-carboxylate
SMILESCN1C(=O)[C@H]2c3c(n(C(=O)OC(C)(C)C)c4ccccc34)-c3cncn3[C@H]2C1=O
InChIInChI=1S/C21H20N4O4/c1-21(2,3)29-20(28)25-12-8-6-5-7-11(12)14-15-17(19(27)23(4)18(15)26)24-10-22-9-13(24)16(14)25/h5-10,15,17H,1-4H3/t15-,17+/m0/s1
InChIKeyUBLWHEBNMBEJGR-DOTOQJQBSA-N
XLogP2.92
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (7R,11S)-9-methyl-8,10-dioxo-4,6,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2,4,13,15,17-hexaene-19-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R,11S)-9-methyl-8,10-dioxo-4,6,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2,4,13,15,17-hexaene-19-carboxylate?
The IUPAC name of tert-butyl (7R,11S)-9-methyl-8,10-dioxo-4,6,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2,4,13,15,17-hexaene-19-carboxylate (CID 10949216) is tert-butyl (7R,11S)-9-methyl-8,10-dioxo-4,6,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2,4,13,15,17-hexaene-19-carboxylate.
What is the SMILES notation for tert-butyl (7R,11S)-9-methyl-8,10-dioxo-4,6,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2,4,13,15,17-hexaene-19-carboxylate?
The canonical SMILES for tert-butyl (7R,11S)-9-methyl-8,10-dioxo-4,6,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2,4,13,15,17-hexaene-19-carboxylate is CN1C(=O)[C@H]2c3c(n(C(=O)OC(C)(C)C)c4ccccc34)-c3cncn3[C@H]2C1=O.
What is the InChIKey of tert-butyl (7R,11S)-9-methyl-8,10-dioxo-4,6,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2,4,13,15,17-hexaene-19-carboxylate?
The InChIKey is UBLWHEBNMBEJGR-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-21(2,3)29-20(28)25-12-8-6-5-7-11(12)14-15-17(19(27)23(4)18(15)26)24-10-22-9-13(24)16(14)25/h5-10,15,17H,1-4H3/t15-,17+/m0/s1.
What are the key properties of tert-butyl (7R,11S)-9-methyl-8,10-dioxo-4,6,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2,4,13,15,17-hexaene-19-carboxylate?
tert-butyl (7R,11S)-9-methyl-8,10-dioxo-4,6,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2,4,13,15,17-hexaene-19-carboxylate has a molecular weight of 392.42 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R,11S)-9-methyl-8,10-dioxo-4,6,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2,4,13,15,17-hexaene-19-carboxylate is sourced from PubChem (CID 10949216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).