(2S,4R,6S,8R)-3,7-ditert-butyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarbonitrile

C18H24N4 — CID 11055562

IUPAC(2S,4R,6S,8R)-3,7-ditert-butyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarbonitrile
SMILESCC(C)(C)C1[C@@H]2[C@H]1C1(C#N)N=NC2(C#N)[C@H]2C(C(C)(C)C)[C@H]21
InChIInChI=1S/C18H24N4/c1-15(2,3)9-11-12(9)18(8-20)14-10(16(4,5)6)13(14)17(11,7-19)21-22-18/h9-14H,1-6H3/t9?,10?,11-,12+,13+,14-,17?,18?
InChIKeyHGHLPMAJEQIKAO-VZZXYHHISA-N
MW296.42 g/mol
LogP3.81
Rot. Bonds

About (2S,4R,6S,8R)-3,7-ditert-butyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarbonitrile

(2S,4R,6S,8R)-3,7-ditert-butyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarbonitrile (PubChem CID 11055562) has the molecular formula C18H24N4 and a molecular weight of 296.42 g/mol. Its IUPAC name is (2S,4R,6S,8R)-3,7-ditert-butyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(2S,4R,6S,8R)-3,7-ditert-butyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarbonitrile
PubChem CID11055562
Molecular FormulaC18H24N4
Molecular Weight296.42 g/mol
Exact Mass296.20
IUPAC Name(2S,4R,6S,8R)-3,7-ditert-butyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarbonitrile
SMILESCC(C)(C)C1[C@@H]2[C@H]1C1(C#N)N=NC2(C#N)[C@H]2C(C(C)(C)C)[C@H]21
InChIInChI=1S/C18H24N4/c1-15(2,3)9-11-12(9)18(8-20)14-10(16(4,5)6)13(14)17(11,7-19)21-22-18/h9-14H,1-6H3/t9?,10?,11-,12+,13+,14-,17?,18?
InChIKeyHGHLPMAJEQIKAO-VZZXYHHISA-N
XLogP3.81
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,4R,6S,8R)-3,7-ditert-butyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarbonitrile 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 (2S,4R,6S,8R)-3,7-ditert-butyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarbonitrile?
The IUPAC name of (2S,4R,6S,8R)-3,7-ditert-butyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarbonitrile (CID 11055562) is (2S,4R,6S,8R)-3,7-ditert-butyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarbonitrile.
What is the SMILES notation for (2S,4R,6S,8R)-3,7-ditert-butyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarbonitrile?
The canonical SMILES for (2S,4R,6S,8R)-3,7-ditert-butyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarbonitrile is CC(C)(C)C1[C@@H]2[C@H]1C1(C#N)N=NC2(C#N)[C@H]2C(C(C)(C)C)[C@H]21.
What is the InChIKey of (2S,4R,6S,8R)-3,7-ditert-butyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarbonitrile?
The InChIKey is HGHLPMAJEQIKAO-VZZXYHHISA-N. The full InChI is InChI=1S/C18H24N4/c1-15(2,3)9-11-12(9)18(8-20)14-10(16(4,5)6)13(14)17(11,7-19)21-22-18/h9-14H,1-6H3/t9?,10?,11-,12+,13+,14-,17?,18?.
What are the key properties of (2S,4R,6S,8R)-3,7-ditert-butyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarbonitrile?
(2S,4R,6S,8R)-3,7-ditert-butyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarbonitrile has a molecular weight of 296.42 g/mol, XLogP of 3.81, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6S,8R)-3,7-ditert-butyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarbonitrile is sourced from PubChem (CID 11055562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).