14-benzyl-2,10-diethyl-14-azatricyclo[9.5.0.03,8]hexadeca-1,3,5,7,10-pentaene

C26H31N — CID 11233643

IUPAC14-benzyl-2,10-diethyl-14-azatricyclo[9.5.0.03,8]hexadeca-1,3,5,7,10-pentaene
SMILESCCC1=C2CCN(Cc3ccccc3)CCC2=C(CC)c2ccccc2C1
InChIInChI=1S/C26H31N/c1-3-21-18-22-12-8-9-13-24(22)23(4-2)26-15-17-27(16-14-25(21)26)19-20-10-6-5-7-11-20/h5-13H,3-4,14-19H2,1-2H3
InChIKeyBMDBYAKFJQYMPV-UHFFFAOYSA-N
MW357.54 g/mol
LogP6.41
Rot. Bonds4

About 14-benzyl-2,10-diethyl-14-azatricyclo[9.5.0.03,8]hexadeca-1,3,5,7,10-pentaene

14-benzyl-2,10-diethyl-14-azatricyclo[9.5.0.03,8]hexadeca-1,3,5,7,10-pentaene (PubChem CID 11233643) has the molecular formula C26H31N and a molecular weight of 357.54 g/mol. Its IUPAC name is 14-benzyl-2,10-diethyl-14-azatricyclo[9.5.0.03,8]hexadeca-1,3,5,7,10-pentaene.

Molecular Properties

Compound Name14-benzyl-2,10-diethyl-14-azatricyclo[9.5.0.03,8]hexadeca-1,3,5,7,10-pentaene
PubChem CID11233643
Molecular FormulaC26H31N
Molecular Weight357.54 g/mol
Exact Mass357.25
IUPAC Name14-benzyl-2,10-diethyl-14-azatricyclo[9.5.0.03,8]hexadeca-1,3,5,7,10-pentaene
SMILESCCC1=C2CCN(Cc3ccccc3)CCC2=C(CC)c2ccccc2C1
InChIInChI=1S/C26H31N/c1-3-21-18-22-12-8-9-13-24(22)23(4-2)26-15-17-27(16-14-25(21)26)19-20-10-6-5-7-11-20/h5-13H,3-4,14-19H2,1-2H3
InChIKeyBMDBYAKFJQYMPV-UHFFFAOYSA-N
XLogP6.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 14-benzyl-2,10-diethyl-14-azatricyclo[9.5.0.03,8]hexadeca-1,3,5,7,10-pentaene with MolForge

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Related Compounds

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CID 145118805
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CID 45263090
1-benzylazepane
CID 10954328
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CID 11307142

Frequently Asked Questions

What is the IUPAC name of 14-benzyl-2,10-diethyl-14-azatricyclo[9.5.0.03,8]hexadeca-1,3,5,7,10-pentaene?
The IUPAC name of 14-benzyl-2,10-diethyl-14-azatricyclo[9.5.0.03,8]hexadeca-1,3,5,7,10-pentaene (CID 11233643) is 14-benzyl-2,10-diethyl-14-azatricyclo[9.5.0.03,8]hexadeca-1,3,5,7,10-pentaene.
What is the SMILES notation for 14-benzyl-2,10-diethyl-14-azatricyclo[9.5.0.03,8]hexadeca-1,3,5,7,10-pentaene?
The canonical SMILES for 14-benzyl-2,10-diethyl-14-azatricyclo[9.5.0.03,8]hexadeca-1,3,5,7,10-pentaene is CCC1=C2CCN(Cc3ccccc3)CCC2=C(CC)c2ccccc2C1.
What is the InChIKey of 14-benzyl-2,10-diethyl-14-azatricyclo[9.5.0.03,8]hexadeca-1,3,5,7,10-pentaene?
The InChIKey is BMDBYAKFJQYMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N/c1-3-21-18-22-12-8-9-13-24(22)23(4-2)26-15-17-27(16-14-25(21)26)19-20-10-6-5-7-11-20/h5-13H,3-4,14-19H2,1-2H3.
What are the key properties of 14-benzyl-2,10-diethyl-14-azatricyclo[9.5.0.03,8]hexadeca-1,3,5,7,10-pentaene?
14-benzyl-2,10-diethyl-14-azatricyclo[9.5.0.03,8]hexadeca-1,3,5,7,10-pentaene has a molecular weight of 357.54 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14-benzyl-2,10-diethyl-14-azatricyclo[9.5.0.03,8]hexadeca-1,3,5,7,10-pentaene is sourced from PubChem (CID 11233643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).