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

C23H25N — CID 67522478

IUPAC12-tert-butyl-5-ethyl-8-methyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
SMILESCCc1ccc2c(c1)N(C)c1ccc(C(C)(C)C)c3cccc-2c13
InChIInChI=1S/C23H25N/c1-6-15-10-11-16-17-8-7-9-18-19(23(2,3)4)12-13-20(22(17)18)24(5)21(16)14-15/h7-14H,6H2,1-5H3
InChIKeyNRMANCVDTWYCIA-UHFFFAOYSA-N
MW315.46 g/mol
LogP6.45
Rot. Bonds1

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

12-tert-butyl-5-ethyl-8-methyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (PubChem CID 67522478) has the molecular formula C23H25N and a molecular weight of 315.46 g/mol. Its IUPAC name is 12-tert-butyl-5-ethyl-8-methyl-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 Name12-tert-butyl-5-ethyl-8-methyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
PubChem CID67522478
Molecular FormulaC23H25N
Molecular Weight315.46 g/mol
Exact Mass315.20
IUPAC Name12-tert-butyl-5-ethyl-8-methyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
SMILESCCc1ccc2c(c1)N(C)c1ccc(C(C)(C)C)c3cccc-2c13
InChIInChI=1S/C23H25N/c1-6-15-10-11-16-17-8-7-9-18-19(23(2,3)4)12-13-20(22(17)18)24(5)21(16)14-15/h7-14H,6H2,1-5H3
InChIKeyNRMANCVDTWYCIA-UHFFFAOYSA-N
XLogP6.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.46
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 12-tert-butyl-5-ethyl-8-methyl-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 12-tert-butyl-5-ethyl-8-methyl-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 12-tert-butyl-5-ethyl-8-methyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (CID 67522478) is 12-tert-butyl-5-ethyl-8-methyl-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 12-tert-butyl-5-ethyl-8-methyl-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 12-tert-butyl-5-ethyl-8-methyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene is CCc1ccc2c(c1)N(C)c1ccc(C(C)(C)C)c3cccc-2c13.
What is the InChIKey of 12-tert-butyl-5-ethyl-8-methyl-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 NRMANCVDTWYCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N/c1-6-15-10-11-16-17-8-7-9-18-19(23(2,3)4)12-13-20(22(17)18)24(5)21(16)14-15/h7-14H,6H2,1-5H3.
What are the key properties of 12-tert-butyl-5-ethyl-8-methyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?
12-tert-butyl-5-ethyl-8-methyl-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 315.46 g/mol, XLogP of 6.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-tert-butyl-5-ethyl-8-methyl-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 67522478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).