8-tert-butyl-16,19,19-trimethyl-3,7,13-triazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one

C23H27N3O — CID 90254202

IUPAC8-tert-butyl-16,19,19-trimethyl-3,7,13-triazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one
SMILESCC(C)(C)c1ccc2c(ccn3c4c(c(=O)nc23)C2(C)CCC4C2(C)C)n1
InChIInChI=1S/C23H27N3O/c1-21(2,3)16-8-7-13-15(24-16)10-12-26-18-14-9-11-23(6,22(14,4)5)17(18)20(27)25-19(13)26/h7-8,10,12,14H,9,11H2,1-6H3
InChIKeyYMKQSVZHBZVKOV-UHFFFAOYSA-N
MW361.49 g/mol
LogP4.72
Rot. Bonds

About 8-tert-butyl-16,19,19-trimethyl-3,7,13-triazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one

8-tert-butyl-16,19,19-trimethyl-3,7,13-triazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one (PubChem CID 90254202) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 8-tert-butyl-16,19,19-trimethyl-3,7,13-triazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one.

Molecular Properties

Compound Name8-tert-butyl-16,19,19-trimethyl-3,7,13-triazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one
PubChem CID90254202
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name8-tert-butyl-16,19,19-trimethyl-3,7,13-triazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one
SMILESCC(C)(C)c1ccc2c(ccn3c4c(c(=O)nc23)C2(C)CCC4C2(C)C)n1
InChIInChI=1S/C23H27N3O/c1-21(2,3)16-8-7-13-15(24-16)10-12-26-18-14-9-11-23(6,22(14,4)5)17(18)20(27)25-19(13)26/h7-8,10,12,14H,9,11H2,1-6H3
InChIKeyYMKQSVZHBZVKOV-UHFFFAOYSA-N
XLogP4.72
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-tert-butyl-16,19,19-trimethyl-3,7,13-triazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-16,19,19-trimethyl-3,7,13-triazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one?
The IUPAC name of 8-tert-butyl-16,19,19-trimethyl-3,7,13-triazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one (CID 90254202) is 8-tert-butyl-16,19,19-trimethyl-3,7,13-triazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one.
What is the SMILES notation for 8-tert-butyl-16,19,19-trimethyl-3,7,13-triazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one?
The canonical SMILES for 8-tert-butyl-16,19,19-trimethyl-3,7,13-triazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one is CC(C)(C)c1ccc2c(ccn3c4c(c(=O)nc23)C2(C)CCC4C2(C)C)n1.
What is the InChIKey of 8-tert-butyl-16,19,19-trimethyl-3,7,13-triazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one?
The InChIKey is YMKQSVZHBZVKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c1-21(2,3)16-8-7-13-15(24-16)10-12-26-18-14-9-11-23(6,22(14,4)5)17(18)20(27)25-19(13)26/h7-8,10,12,14H,9,11H2,1-6H3.
What are the key properties of 8-tert-butyl-16,19,19-trimethyl-3,7,13-triazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one?
8-tert-butyl-16,19,19-trimethyl-3,7,13-triazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one has a molecular weight of 361.49 g/mol, XLogP of 4.72, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-16,19,19-trimethyl-3,7,13-triazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one is sourced from PubChem (CID 90254202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).