5,11,17-tritert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione

C32H35NO2 — CID 138964182

IUPAC5,11,17-tritert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
SMILESCC(C)(C)c1ccc2c(c1)c(=O)c1cc(C(C)(C)C)cc3c(=O)c4cc(C(C)(C)C)ccc4n2c13
InChIInChI=1S/C32H35NO2/c1-30(2,3)18-10-12-25-21(14-18)28(34)23-16-20(32(7,8)9)17-24-27(23)33(25)26-13-11-19(31(4,5)6)15-22(26)29(24)35/h10-17H,1-9H3
InChIKeyIIBATBMKAPUBKM-UHFFFAOYSA-N
MW465.64 g/mol
LogP7.45
Rot. Bonds

About 5,11,17-tritert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione

5,11,17-tritert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione (PubChem CID 138964182) has the molecular formula C32H35NO2 and a molecular weight of 465.64 g/mol. Its IUPAC name is 5,11,17-tritert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione.

Molecular Properties

Compound Name5,11,17-tritert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
PubChem CID138964182
Molecular FormulaC32H35NO2
Molecular Weight465.64 g/mol
Exact Mass465.27
IUPAC Name5,11,17-tritert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
SMILESCC(C)(C)c1ccc2c(c1)c(=O)c1cc(C(C)(C)C)cc3c(=O)c4cc(C(C)(C)C)ccc4n2c13
InChIInChI=1S/C32H35NO2/c1-30(2,3)18-10-12-25-21(14-18)28(34)23-16-20(32(7,8)9)17-24-27(23)33(25)26-13-11-19(31(4,5)6)15-22(26)29(24)35/h10-17H,1-9H3
InChIKeyIIBATBMKAPUBKM-UHFFFAOYSA-N
XLogP7.45
TPSA38.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5,11,17-tritert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11,17-tritert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione?
The IUPAC name of 5,11,17-tritert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione (CID 138964182) is 5,11,17-tritert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione.
What is the SMILES notation for 5,11,17-tritert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione?
The canonical SMILES for 5,11,17-tritert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione is CC(C)(C)c1ccc2c(c1)c(=O)c1cc(C(C)(C)C)cc3c(=O)c4cc(C(C)(C)C)ccc4n2c13.
What is the InChIKey of 5,11,17-tritert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione?
The InChIKey is IIBATBMKAPUBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO2/c1-30(2,3)18-10-12-25-21(14-18)28(34)23-16-20(32(7,8)9)17-24-27(23)33(25)26-13-11-19(31(4,5)6)15-22(26)29(24)35/h10-17H,1-9H3.
What are the key properties of 5,11,17-tritert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione?
5,11,17-tritert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione has a molecular weight of 465.64 g/mol, XLogP of 7.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17-tritert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione is sourced from PubChem (CID 138964182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).