5-tert-butyl-8-methyl-12-propan-2-yl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene

C24H27N — CID 126542964

IUPAC5-tert-butyl-8-methyl-12-propan-2-yl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
SMILESCC(C)c1ccc2c3c(cccc13)-c1ccc(C(C)(C)C)cc1N2C
InChIInChI=1S/C24H27N/c1-15(2)17-12-13-21-23-19(17)8-7-9-20(23)18-11-10-16(24(3,4)5)14-22(18)25(21)6/h7-15H,1-6H3
InChIKeyLQYATTNQASVTFJ-UHFFFAOYSA-N
MW329.49 g/mol
LogP7.01
Rot. Bonds1

About 5-tert-butyl-8-methyl-12-propan-2-yl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene

5-tert-butyl-8-methyl-12-propan-2-yl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (PubChem CID 126542964) has the molecular formula C24H27N and a molecular weight of 329.49 g/mol. Its IUPAC name is 5-tert-butyl-8-methyl-12-propan-2-yl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene.

Molecular Properties

Compound Name5-tert-butyl-8-methyl-12-propan-2-yl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
PubChem CID126542964
Molecular FormulaC24H27N
Molecular Weight329.49 g/mol
Exact Mass329.21
IUPAC Name5-tert-butyl-8-methyl-12-propan-2-yl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
SMILESCC(C)c1ccc2c3c(cccc13)-c1ccc(C(C)(C)C)cc1N2C
InChIInChI=1S/C24H27N/c1-15(2)17-12-13-21-23-19(17)8-7-9-20(23)18-11-10-16(24(3,4)5)14-22(18)25(21)6/h7-15H,1-6H3
InChIKeyLQYATTNQASVTFJ-UHFFFAOYSA-N
XLogP7.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.49
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-tert-butyl-8-methyl-12-propan-2-yl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-8-methyl-12-propan-2-yl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?
The IUPAC name of 5-tert-butyl-8-methyl-12-propan-2-yl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (CID 126542964) is 5-tert-butyl-8-methyl-12-propan-2-yl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene.
What is the SMILES notation for 5-tert-butyl-8-methyl-12-propan-2-yl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?
The canonical SMILES for 5-tert-butyl-8-methyl-12-propan-2-yl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene is CC(C)c1ccc2c3c(cccc13)-c1ccc(C(C)(C)C)cc1N2C.
What is the InChIKey of 5-tert-butyl-8-methyl-12-propan-2-yl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?
The InChIKey is LQYATTNQASVTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N/c1-15(2)17-12-13-21-23-19(17)8-7-9-20(23)18-11-10-16(24(3,4)5)14-22(18)25(21)6/h7-15H,1-6H3.
What are the key properties of 5-tert-butyl-8-methyl-12-propan-2-yl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?
5-tert-butyl-8-methyl-12-propan-2-yl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene has a molecular weight of 329.49 g/mol, XLogP of 7.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-8-methyl-12-propan-2-yl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene is sourced from PubChem (CID 126542964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).