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

C21H32N2 — CID 20505385

IUPAC5-hexyl-4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene
SMILESCCCCCCC1CC2=C(CN1C)C1=C3C(=CCC1)NCC3C2
InChIInChI=1S/C21H32N2/c1-3-4-5-6-8-17-12-15-11-16-13-22-20-10-7-9-18(21(16)20)19(15)14-23(17)2/h10,16-17,22H,3-9,11-14H2,1-2H3
InChIKeyQFLDYJOODFJANR-UHFFFAOYSA-N
MW312.50 g/mol
LogP4.55
Rot. Bonds5

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

5-hexyl-4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene (PubChem CID 20505385) has the molecular formula C21H32N2 and a molecular weight of 312.50 g/mol. Its IUPAC name is 5-hexyl-4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene.

Molecular Properties

Compound Name5-hexyl-4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene
PubChem CID20505385
Molecular FormulaC21H32N2
Molecular Weight312.50 g/mol
Exact Mass312.26
IUPAC Name5-hexyl-4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene
SMILESCCCCCCC1CC2=C(CN1C)C1=C3C(=CCC1)NCC3C2
InChIInChI=1S/C21H32N2/c1-3-4-5-6-8-17-12-15-11-16-13-22-20-10-7-9-18(21(16)20)19(15)14-23(17)2/h10,16-17,22H,3-9,11-14H2,1-2H3
InChIKeyQFLDYJOODFJANR-UHFFFAOYSA-N
XLogP4.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-hexyl-4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene?
The IUPAC name of 5-hexyl-4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene (CID 20505385) is 5-hexyl-4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene.
What is the SMILES notation for 5-hexyl-4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene?
The canonical SMILES for 5-hexyl-4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene is CCCCCCC1CC2=C(CN1C)C1=C3C(=CCC1)NCC3C2.
What is the InChIKey of 5-hexyl-4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene?
The InChIKey is QFLDYJOODFJANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2/c1-3-4-5-6-8-17-12-15-11-16-13-22-20-10-7-9-18(21(16)20)19(15)14-23(17)2/h10,16-17,22H,3-9,11-14H2,1-2H3.
What are the key properties of 5-hexyl-4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene?
5-hexyl-4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene has a molecular weight of 312.50 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene is sourced from PubChem (CID 20505385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).