3,3-dimethyl-22-phenyl-21-azabicyclo[17.3.0]docosane

C29H49N — CID 155394921

IUPAC3,3-dimethyl-22-phenyl-21-azabicyclo[17.3.0]docosane
SMILESCC1(C)CCCCCCCCCCCCCCCC2CNC(c3ccccc3)C2C1
InChIInChI=1S/C29H49N/c1-29(2)22-18-13-11-9-7-5-3-4-6-8-10-12-15-21-26-24-30-28(27(26)23-29)25-19-16-14-17-20-25/h14,16-17,19-20,26-28,30H,3-13,15,18,21-24H2,1-2H3
InChIKeyUFYMCROVGAYCKI-UHFFFAOYSA-N
MW411.72 g/mol
LogP8.84
Rot. Bonds1

About 3,3-dimethyl-22-phenyl-21-azabicyclo[17.3.0]docosane

3,3-dimethyl-22-phenyl-21-azabicyclo[17.3.0]docosane (PubChem CID 155394921) has the molecular formula C29H49N and a molecular weight of 411.72 g/mol. Its IUPAC name is 3,3-dimethyl-22-phenyl-21-azabicyclo[17.3.0]docosane.

Molecular Properties

Compound Name3,3-dimethyl-22-phenyl-21-azabicyclo[17.3.0]docosane
PubChem CID155394921
Molecular FormulaC29H49N
Molecular Weight411.72 g/mol
Exact Mass411.39
IUPAC Name3,3-dimethyl-22-phenyl-21-azabicyclo[17.3.0]docosane
SMILESCC1(C)CCCCCCCCCCCCCCCC2CNC(c3ccccc3)C2C1
InChIInChI=1S/C29H49N/c1-29(2)22-18-13-11-9-7-5-3-4-6-8-10-12-15-21-26-24-30-28(27(26)23-29)25-19-16-14-17-20-25/h14,16-17,19-20,26-28,30H,3-13,15,18,21-24H2,1-2H3
InChIKeyUFYMCROVGAYCKI-UHFFFAOYSA-N
XLogP8.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.72
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-22-phenyl-21-azabicyclo[17.3.0]docosane?
The IUPAC name of 3,3-dimethyl-22-phenyl-21-azabicyclo[17.3.0]docosane (CID 155394921) is 3,3-dimethyl-22-phenyl-21-azabicyclo[17.3.0]docosane.
What is the SMILES notation for 3,3-dimethyl-22-phenyl-21-azabicyclo[17.3.0]docosane?
The canonical SMILES for 3,3-dimethyl-22-phenyl-21-azabicyclo[17.3.0]docosane is CC1(C)CCCCCCCCCCCCCCCC2CNC(c3ccccc3)C2C1.
What is the InChIKey of 3,3-dimethyl-22-phenyl-21-azabicyclo[17.3.0]docosane?
The InChIKey is UFYMCROVGAYCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N/c1-29(2)22-18-13-11-9-7-5-3-4-6-8-10-12-15-21-26-24-30-28(27(26)23-29)25-19-16-14-17-20-25/h14,16-17,19-20,26-28,30H,3-13,15,18,21-24H2,1-2H3.
What are the key properties of 3,3-dimethyl-22-phenyl-21-azabicyclo[17.3.0]docosane?
3,3-dimethyl-22-phenyl-21-azabicyclo[17.3.0]docosane has a molecular weight of 411.72 g/mol, XLogP of 8.84, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-22-phenyl-21-azabicyclo[17.3.0]docosane is sourced from PubChem (CID 155394921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).