8-tert-butyl-16,19-dimethyl-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;ethane

C24H31N3O — CID 144648443

IUPAC8-tert-butyl-16,19-dimethyl-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;ethane
SMILESCC.CC1C2CCC1(C)c1c2n2ccc3nc(C(C)(C)C)ccc3c2nc1=O
InChIInChI=1S/C22H25N3O.C2H6/c1-12-13-8-10-22(12,5)17-18(13)25-11-9-15-14(19(25)24-20(17)26)6-7-16(23-15)21(2,3)4;1-2/h6-7,9,11-13H,8,10H2,1-5H3;1-2H3
InChIKeyTZDMCCCOPUYCEV-UHFFFAOYSA-N
MW377.53 g/mol
LogP5.35
Rot. Bonds

About 8-tert-butyl-16,19-dimethyl-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;ethane

8-tert-butyl-16,19-dimethyl-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;ethane (PubChem CID 144648443) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is 8-tert-butyl-16,19-dimethyl-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;ethane.

Molecular Properties

Compound Name8-tert-butyl-16,19-dimethyl-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;ethane
PubChem CID144648443
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name8-tert-butyl-16,19-dimethyl-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;ethane
SMILESCC.CC1C2CCC1(C)c1c2n2ccc3nc(C(C)(C)C)ccc3c2nc1=O
InChIInChI=1S/C22H25N3O.C2H6/c1-12-13-8-10-22(12,5)17-18(13)25-11-9-15-14(19(25)24-20(17)26)6-7-16(23-15)21(2,3)4;1-2/h6-7,9,11-13H,8,10H2,1-5H3;1-2H3
InChIKeyTZDMCCCOPUYCEV-UHFFFAOYSA-N
XLogP5.35
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.35
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-dimethyl-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;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-16,19-dimethyl-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;ethane?
The IUPAC name of 8-tert-butyl-16,19-dimethyl-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;ethane (CID 144648443) is 8-tert-butyl-16,19-dimethyl-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;ethane.
What is the SMILES notation for 8-tert-butyl-16,19-dimethyl-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;ethane?
The canonical SMILES for 8-tert-butyl-16,19-dimethyl-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;ethane is CC.CC1C2CCC1(C)c1c2n2ccc3nc(C(C)(C)C)ccc3c2nc1=O.
What is the InChIKey of 8-tert-butyl-16,19-dimethyl-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;ethane?
The InChIKey is TZDMCCCOPUYCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O.C2H6/c1-12-13-8-10-22(12,5)17-18(13)25-11-9-15-14(19(25)24-20(17)26)6-7-16(23-15)21(2,3)4;1-2/h6-7,9,11-13H,8,10H2,1-5H3;1-2H3.
What are the key properties of 8-tert-butyl-16,19-dimethyl-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;ethane?
8-tert-butyl-16,19-dimethyl-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;ethane has a molecular weight of 377.53 g/mol, XLogP of 5.35, 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-dimethyl-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;ethane is sourced from PubChem (CID 144648443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).