8-tert-butyl-14-(methoxymethyl)-13,15-dimethyl-12-azatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8,11-hexaene

C22H27NO — CID 174181187

IUPAC8-tert-butyl-14-(methoxymethyl)-13,15-dimethyl-12-azatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8,11-hexaene
SMILESCOCC1C2(C)N=Cc3cc(C(C)(C)C)c4ccccc4c3C12C
InChIInChI=1S/C22H27NO/c1-20(2,3)17-11-14-12-23-22(5)18(13-24-6)21(22,4)19(14)16-10-8-7-9-15(16)17/h7-12,18H,13H2,1-6H3
InChIKeyLYJRCZXZHCIPSM-UHFFFAOYSA-N
MW321.46 g/mol
LogP4.86
Rot. Bonds2

About 8-tert-butyl-14-(methoxymethyl)-13,15-dimethyl-12-azatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8,11-hexaene

8-tert-butyl-14-(methoxymethyl)-13,15-dimethyl-12-azatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8,11-hexaene (PubChem CID 174181187) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is 8-tert-butyl-14-(methoxymethyl)-13,15-dimethyl-12-azatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8,11-hexaene.

Molecular Properties

Compound Name8-tert-butyl-14-(methoxymethyl)-13,15-dimethyl-12-azatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8,11-hexaene
PubChem CID174181187
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name8-tert-butyl-14-(methoxymethyl)-13,15-dimethyl-12-azatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8,11-hexaene
SMILESCOCC1C2(C)N=Cc3cc(C(C)(C)C)c4ccccc4c3C12C
InChIInChI=1S/C22H27NO/c1-20(2,3)17-11-14-12-23-22(5)18(13-24-6)21(22,4)19(14)16-10-8-7-9-15(16)17/h7-12,18H,13H2,1-6H3
InChIKeyLYJRCZXZHCIPSM-UHFFFAOYSA-N
XLogP4.86
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8-tert-butyl-14-(methoxymethyl)-13,15-dimethyl-12-azatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-14-(methoxymethyl)-13,15-dimethyl-12-azatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8,11-hexaene?
The IUPAC name of 8-tert-butyl-14-(methoxymethyl)-13,15-dimethyl-12-azatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8,11-hexaene (CID 174181187) is 8-tert-butyl-14-(methoxymethyl)-13,15-dimethyl-12-azatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8,11-hexaene.
What is the SMILES notation for 8-tert-butyl-14-(methoxymethyl)-13,15-dimethyl-12-azatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8,11-hexaene?
The canonical SMILES for 8-tert-butyl-14-(methoxymethyl)-13,15-dimethyl-12-azatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8,11-hexaene is COCC1C2(C)N=Cc3cc(C(C)(C)C)c4ccccc4c3C12C.
What is the InChIKey of 8-tert-butyl-14-(methoxymethyl)-13,15-dimethyl-12-azatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8,11-hexaene?
The InChIKey is LYJRCZXZHCIPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO/c1-20(2,3)17-11-14-12-23-22(5)18(13-24-6)21(22,4)19(14)16-10-8-7-9-15(16)17/h7-12,18H,13H2,1-6H3.
What are the key properties of 8-tert-butyl-14-(methoxymethyl)-13,15-dimethyl-12-azatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8,11-hexaene?
8-tert-butyl-14-(methoxymethyl)-13,15-dimethyl-12-azatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8,11-hexaene has a molecular weight of 321.46 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-14-(methoxymethyl)-13,15-dimethyl-12-azatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8,11-hexaene is sourced from PubChem (CID 174181187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).