4-methyl-5-(3-methylbut-1-en-2-yl)-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene

C20H28N2 — CID 56631795

IUPAC4-methyl-5-(3-methylbut-1-en-2-yl)-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene
SMILESC=C(C(C)C)C1CC2=C(CN1C)C1=C3C(=NCC3C2)CCC1
InChIInChI=1S/C20H28N2/c1-12(2)13(3)19-9-14-8-15-10-21-18-7-5-6-16(20(15)18)17(14)11-22(19)4/h12,15,19H,3,5-11H2,1-2,4H3
InChIKeyQRJPBAKJGIPUKK-UHFFFAOYSA-N
MW296.46 g/mol
LogP4.15
Rot. Bonds2

About 4-methyl-5-(3-methylbut-1-en-2-yl)-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene

4-methyl-5-(3-methylbut-1-en-2-yl)-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene (PubChem CID 56631795) has the molecular formula C20H28N2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 4-methyl-5-(3-methylbut-1-en-2-yl)-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene.

Molecular Properties

Compound Name4-methyl-5-(3-methylbut-1-en-2-yl)-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene
PubChem CID56631795
Molecular FormulaC20H28N2
Molecular Weight296.46 g/mol
Exact Mass296.23
IUPAC Name4-methyl-5-(3-methylbut-1-en-2-yl)-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene
SMILESC=C(C(C)C)C1CC2=C(CN1C)C1=C3C(=NCC3C2)CCC1
InChIInChI=1S/C20H28N2/c1-12(2)13(3)19-9-14-8-15-10-21-18-7-5-6-16(20(15)18)17(14)11-22(19)4/h12,15,19H,3,5-11H2,1-2,4H3
InChIKeyQRJPBAKJGIPUKK-UHFFFAOYSA-N
XLogP4.15
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(3-methylbut-1-en-2-yl)-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene?
The IUPAC name of 4-methyl-5-(3-methylbut-1-en-2-yl)-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene (CID 56631795) is 4-methyl-5-(3-methylbut-1-en-2-yl)-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene.
What is the SMILES notation for 4-methyl-5-(3-methylbut-1-en-2-yl)-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene?
The canonical SMILES for 4-methyl-5-(3-methylbut-1-en-2-yl)-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene is C=C(C(C)C)C1CC2=C(CN1C)C1=C3C(=NCC3C2)CCC1.
What is the InChIKey of 4-methyl-5-(3-methylbut-1-en-2-yl)-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene?
The InChIKey is QRJPBAKJGIPUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2/c1-12(2)13(3)19-9-14-8-15-10-21-18-7-5-6-16(20(15)18)17(14)11-22(19)4/h12,15,19H,3,5-11H2,1-2,4H3.
What are the key properties of 4-methyl-5-(3-methylbut-1-en-2-yl)-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene?
4-methyl-5-(3-methylbut-1-en-2-yl)-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene has a molecular weight of 296.46 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(3-methylbut-1-en-2-yl)-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene is sourced from PubChem (CID 56631795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).