6-(2,2-dimethylpropyl)-12,12,14,14-tetramethyl-5,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one

C23H29N3O — CID 90254234

IUPAC6-(2,2-dimethylpropyl)-12,12,14,14-tetramethyl-5,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one
SMILESCC(C)(C)Cc1nccc2c1ccn1c3c(c(=O)nc21)C(C)(C)CC3(C)C
InChIInChI=1S/C23H29N3O/c1-21(2,3)12-16-14-9-11-26-18-17(22(4,5)13-23(18,6)7)20(27)25-19(26)15(14)8-10-24-16/h8-11H,12-13H2,1-7H3
InChIKeyXRQVDNQZOSKHCY-UHFFFAOYSA-N
MW363.51 g/mol
LogP4.79
Rot. Bonds1

About 6-(2,2-dimethylpropyl)-12,12,14,14-tetramethyl-5,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one

6-(2,2-dimethylpropyl)-12,12,14,14-tetramethyl-5,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one (PubChem CID 90254234) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is 6-(2,2-dimethylpropyl)-12,12,14,14-tetramethyl-5,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one.

Molecular Properties

Compound Name6-(2,2-dimethylpropyl)-12,12,14,14-tetramethyl-5,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one
PubChem CID90254234
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name6-(2,2-dimethylpropyl)-12,12,14,14-tetramethyl-5,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one
SMILESCC(C)(C)Cc1nccc2c1ccn1c3c(c(=O)nc21)C(C)(C)CC3(C)C
InChIInChI=1S/C23H29N3O/c1-21(2,3)12-16-14-9-11-26-18-17(22(4,5)13-23(18,6)7)20(27)25-19(26)15(14)8-10-24-16/h8-11H,12-13H2,1-7H3
InChIKeyXRQVDNQZOSKHCY-UHFFFAOYSA-N
XLogP4.79
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(2,2-dimethylpropyl)-12,12,14,14-tetramethyl-5,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylpropyl)-12,12,14,14-tetramethyl-5,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one?
The IUPAC name of 6-(2,2-dimethylpropyl)-12,12,14,14-tetramethyl-5,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one (CID 90254234) is 6-(2,2-dimethylpropyl)-12,12,14,14-tetramethyl-5,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one.
What is the SMILES notation for 6-(2,2-dimethylpropyl)-12,12,14,14-tetramethyl-5,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one?
The canonical SMILES for 6-(2,2-dimethylpropyl)-12,12,14,14-tetramethyl-5,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one is CC(C)(C)Cc1nccc2c1ccn1c3c(c(=O)nc21)C(C)(C)CC3(C)C.
What is the InChIKey of 6-(2,2-dimethylpropyl)-12,12,14,14-tetramethyl-5,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one?
The InChIKey is XRQVDNQZOSKHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O/c1-21(2,3)12-16-14-9-11-26-18-17(22(4,5)13-23(18,6)7)20(27)25-19(26)15(14)8-10-24-16/h8-11H,12-13H2,1-7H3.
What are the key properties of 6-(2,2-dimethylpropyl)-12,12,14,14-tetramethyl-5,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one?
6-(2,2-dimethylpropyl)-12,12,14,14-tetramethyl-5,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one has a molecular weight of 363.51 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylpropyl)-12,12,14,14-tetramethyl-5,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one is sourced from PubChem (CID 90254234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).