12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene

C21H19N — CID 123494504

IUPAC12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene
SMILESCC1(C)C2=Cc3ccccc3C2N=C2Cc3ccccc3C21
InChIInChI=1S/C21H19N/c1-21(2)17-11-13-7-4-6-10-16(13)20(17)22-18-12-14-8-3-5-9-15(14)19(18)21/h3-11,19-20H,12H2,1-2H3
InChIKeyFDRUSOAYPFVCMX-UHFFFAOYSA-N
MW285.39 g/mol
LogP4.95
Rot. Bonds

About 12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene

12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene (PubChem CID 123494504) has the molecular formula C21H19N and a molecular weight of 285.39 g/mol. Its IUPAC name is 12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene.

Molecular Properties

Compound Name12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene
PubChem CID123494504
Molecular FormulaC21H19N
Molecular Weight285.39 g/mol
Exact Mass285.15
IUPAC Name12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene
SMILESCC1(C)C2=Cc3ccccc3C2N=C2Cc3ccccc3C21
InChIInChI=1S/C21H19N/c1-21(2)17-11-13-7-4-6-10-16(13)20(17)22-18-12-14-8-3-5-9-15(14)19(18)21/h3-11,19-20H,12H2,1-2H3
InChIKeyFDRUSOAYPFVCMX-UHFFFAOYSA-N
XLogP4.95
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene?
The IUPAC name of 12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene (CID 123494504) is 12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene.
What is the SMILES notation for 12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene?
The canonical SMILES for 12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene is CC1(C)C2=Cc3ccccc3C2N=C2Cc3ccccc3C21.
What is the InChIKey of 12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene?
The InChIKey is FDRUSOAYPFVCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N/c1-21(2)17-11-13-7-4-6-10-16(13)20(17)22-18-12-14-8-3-5-9-15(14)19(18)21/h3-11,19-20H,12H2,1-2H3.
What are the key properties of 12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene?
12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene has a molecular weight of 285.39 g/mol, XLogP of 4.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene is sourced from PubChem (CID 123494504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).