6-hexyl-4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,12-tetraene

C21H30N2 — CID 20505408

IUPAC6-hexyl-4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,12-tetraene
SMILESCCCCCCC1NC(C)=CC2=C1CC1CNC3=CCCC2=C31
InChIInChI=1S/C21H30N2/c1-3-4-5-6-9-19-18-12-15-13-22-20-10-7-8-16(21(15)20)17(18)11-14(2)23-19/h10-11,15,19,22-23H,3-9,12-13H2,1-2H3
InChIKeyODOXOXSCHBWTDD-UHFFFAOYSA-N
MW310.49 g/mol
LogP4.73
Rot. Bonds5

About 6-hexyl-4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,12-tetraene

6-hexyl-4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,12-tetraene (PubChem CID 20505408) has the molecular formula C21H30N2 and a molecular weight of 310.49 g/mol. Its IUPAC name is 6-hexyl-4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,12-tetraene.

Molecular Properties

Compound Name6-hexyl-4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,12-tetraene
PubChem CID20505408
Molecular FormulaC21H30N2
Molecular Weight310.49 g/mol
Exact Mass310.24
IUPAC Name6-hexyl-4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,12-tetraene
SMILESCCCCCCC1NC(C)=CC2=C1CC1CNC3=CCCC2=C31
InChIInChI=1S/C21H30N2/c1-3-4-5-6-9-19-18-12-15-13-22-20-10-7-8-16(21(15)20)17(18)11-14(2)23-19/h10-11,15,19,22-23H,3-9,12-13H2,1-2H3
InChIKeyODOXOXSCHBWTDD-UHFFFAOYSA-N
XLogP4.73
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hexyl-4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,12-tetraene?
The IUPAC name of 6-hexyl-4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,12-tetraene (CID 20505408) is 6-hexyl-4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,12-tetraene.
What is the SMILES notation for 6-hexyl-4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,12-tetraene?
The canonical SMILES for 6-hexyl-4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,12-tetraene is CCCCCCC1NC(C)=CC2=C1CC1CNC3=CCCC2=C31.
What is the InChIKey of 6-hexyl-4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,12-tetraene?
The InChIKey is ODOXOXSCHBWTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2/c1-3-4-5-6-9-19-18-12-15-13-22-20-10-7-8-16(21(15)20)17(18)11-14(2)23-19/h10-11,15,19,22-23H,3-9,12-13H2,1-2H3.
What are the key properties of 6-hexyl-4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,12-tetraene?
6-hexyl-4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,12-tetraene has a molecular weight of 310.49 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,12-tetraene is sourced from PubChem (CID 20505408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).