4,11-dimethyl-14-azatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),3,5,8(13),9,11,16,18-nonaene

C21H19N — CID 176729886

IUPAC4,11-dimethyl-14-azatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),3,5,8(13),9,11,16,18-nonaene
SMILESCc1ccc2c(c1)NCc1ccccc1-c1cc(C)ccc1-2
InChIInChI=1S/C21H19N/c1-14-7-9-18-19-10-8-15(2)12-21(19)22-13-16-5-3-4-6-17(16)20(18)11-14/h3-12,22H,13H2,1-2H3
InChIKeyGMCLZNPOMPDRKY-UHFFFAOYSA-N
MW285.39 g/mol
LogP5.56
Rot. Bonds

About 4,11-dimethyl-14-azatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),3,5,8(13),9,11,16,18-nonaene

4,11-dimethyl-14-azatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),3,5,8(13),9,11,16,18-nonaene (PubChem CID 176729886) has the molecular formula C21H19N and a molecular weight of 285.39 g/mol. Its IUPAC name is 4,11-dimethyl-14-azatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),3,5,8(13),9,11,16,18-nonaene.

Molecular Properties

Compound Name4,11-dimethyl-14-azatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),3,5,8(13),9,11,16,18-nonaene
PubChem CID176729886
Molecular FormulaC21H19N
Molecular Weight285.39 g/mol
Exact Mass285.15
IUPAC Name4,11-dimethyl-14-azatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),3,5,8(13),9,11,16,18-nonaene
SMILESCc1ccc2c(c1)NCc1ccccc1-c1cc(C)ccc1-2
InChIInChI=1S/C21H19N/c1-14-7-9-18-19-10-8-15(2)12-21(19)22-13-16-5-3-4-6-17(16)20(18)11-14/h3-12,22H,13H2,1-2H3
InChIKeyGMCLZNPOMPDRKY-UHFFFAOYSA-N
XLogP5.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.39
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,11-dimethyl-14-azatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),3,5,8(13),9,11,16,18-nonaene?
The IUPAC name of 4,11-dimethyl-14-azatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),3,5,8(13),9,11,16,18-nonaene (CID 176729886) is 4,11-dimethyl-14-azatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),3,5,8(13),9,11,16,18-nonaene.
What is the SMILES notation for 4,11-dimethyl-14-azatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),3,5,8(13),9,11,16,18-nonaene?
The canonical SMILES for 4,11-dimethyl-14-azatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),3,5,8(13),9,11,16,18-nonaene is Cc1ccc2c(c1)NCc1ccccc1-c1cc(C)ccc1-2.
What is the InChIKey of 4,11-dimethyl-14-azatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),3,5,8(13),9,11,16,18-nonaene?
The InChIKey is GMCLZNPOMPDRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N/c1-14-7-9-18-19-10-8-15(2)12-21(19)22-13-16-5-3-4-6-17(16)20(18)11-14/h3-12,22H,13H2,1-2H3.
What are the key properties of 4,11-dimethyl-14-azatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),3,5,8(13),9,11,16,18-nonaene?
4,11-dimethyl-14-azatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),3,5,8(13),9,11,16,18-nonaene has a molecular weight of 285.39 g/mol, XLogP of 5.56, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dimethyl-14-azatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),3,5,8(13),9,11,16,18-nonaene is sourced from PubChem (CID 176729886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).