28-methyl-28-azatricyclo[18.9.0.022,27]nonacosa-22,24,26-triene

C29H49N — CID 166968501

IUPAC28-methyl-28-azatricyclo[18.9.0.022,27]nonacosa-22,24,26-triene
SMILESCN1CC2CCCCCCCCCCCCCCCCCCC2Cc2ccccc21
InChIInChI=1S/C29H49N/c1-30-25-28-22-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-20-26(28)24-27-21-18-19-23-29(27)30/h18-19,21,23,26,28H,2-17,20,22,24-25H2,1H3
InChIKeyRMVZMYROCIGFTO-UHFFFAOYSA-N
MW411.72 g/mol
LogP8.95
Rot. Bonds

About 28-methyl-28-azatricyclo[18.9.0.022,27]nonacosa-22,24,26-triene

28-methyl-28-azatricyclo[18.9.0.022,27]nonacosa-22,24,26-triene (PubChem CID 166968501) has the molecular formula C29H49N and a molecular weight of 411.72 g/mol. Its IUPAC name is 28-methyl-28-azatricyclo[18.9.0.022,27]nonacosa-22,24,26-triene.

Molecular Properties

Compound Name28-methyl-28-azatricyclo[18.9.0.022,27]nonacosa-22,24,26-triene
PubChem CID166968501
Molecular FormulaC29H49N
Molecular Weight411.72 g/mol
Exact Mass411.39
IUPAC Name28-methyl-28-azatricyclo[18.9.0.022,27]nonacosa-22,24,26-triene
SMILESCN1CC2CCCCCCCCCCCCCCCCCCC2Cc2ccccc21
InChIInChI=1S/C29H49N/c1-30-25-28-22-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-20-26(28)24-27-21-18-19-23-29(27)30/h18-19,21,23,26,28H,2-17,20,22,24-25H2,1H3
InChIKeyRMVZMYROCIGFTO-UHFFFAOYSA-N
XLogP8.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.72
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 28-methyl-28-azatricyclo[18.9.0.022,27]nonacosa-22,24,26-triene?
The IUPAC name of 28-methyl-28-azatricyclo[18.9.0.022,27]nonacosa-22,24,26-triene (CID 166968501) is 28-methyl-28-azatricyclo[18.9.0.022,27]nonacosa-22,24,26-triene.
What is the SMILES notation for 28-methyl-28-azatricyclo[18.9.0.022,27]nonacosa-22,24,26-triene?
The canonical SMILES for 28-methyl-28-azatricyclo[18.9.0.022,27]nonacosa-22,24,26-triene is CN1CC2CCCCCCCCCCCCCCCCCCC2Cc2ccccc21.
What is the InChIKey of 28-methyl-28-azatricyclo[18.9.0.022,27]nonacosa-22,24,26-triene?
The InChIKey is RMVZMYROCIGFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N/c1-30-25-28-22-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-20-26(28)24-27-21-18-19-23-29(27)30/h18-19,21,23,26,28H,2-17,20,22,24-25H2,1H3.
What are the key properties of 28-methyl-28-azatricyclo[18.9.0.022,27]nonacosa-22,24,26-triene?
28-methyl-28-azatricyclo[18.9.0.022,27]nonacosa-22,24,26-triene has a molecular weight of 411.72 g/mol, XLogP of 8.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 28-methyl-28-azatricyclo[18.9.0.022,27]nonacosa-22,24,26-triene is sourced from PubChem (CID 166968501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).