4-[(1S,7R)-7-(4-cyanophenyl)-4,10,10-trimethyl-3,5-dioxo-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-en-1-yl]benzonitrile

C22H17N7O2 — CID 10835430

IUPAC4-[(1S,7R)-7-(4-cyanophenyl)-4,10,10-trimethyl-3,5-dioxo-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-en-1-yl]benzonitrile
SMILESCn1c(=O)n2n(c1=O)[C@]1(c3ccc(C#N)cc3)N=N[C@@]2(c2ccc(C#N)cc2)C1(C)C
InChIInChI=1S/C22H17N7O2/c1-20(2)21(16-8-4-14(12-23)5-9-16)25-26-22(20,17-10-6-15(13-24)7-11-17)29-19(31)27(3)18(30)28(21)29/h4-11H,1-3H3/t21-,22+
InChIKeyWYXCCYLUONVTNP-SZPZYZBQSA-N
MW411.43 g/mol
LogP2.00
Rot. Bonds2

About 4-[(1S,7R)-7-(4-cyanophenyl)-4,10,10-trimethyl-3,5-dioxo-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-en-1-yl]benzonitrile

4-[(1S,7R)-7-(4-cyanophenyl)-4,10,10-trimethyl-3,5-dioxo-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-en-1-yl]benzonitrile (PubChem CID 10835430) has the molecular formula C22H17N7O2 and a molecular weight of 411.43 g/mol. Its IUPAC name is 4-[(1S,7R)-7-(4-cyanophenyl)-4,10,10-trimethyl-3,5-dioxo-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-en-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(1S,7R)-7-(4-cyanophenyl)-4,10,10-trimethyl-3,5-dioxo-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-en-1-yl]benzonitrile
PubChem CID10835430
Molecular FormulaC22H17N7O2
Molecular Weight411.43 g/mol
Exact Mass411.14
IUPAC Name4-[(1S,7R)-7-(4-cyanophenyl)-4,10,10-trimethyl-3,5-dioxo-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-en-1-yl]benzonitrile
SMILESCn1c(=O)n2n(c1=O)[C@]1(c3ccc(C#N)cc3)N=N[C@@]2(c2ccc(C#N)cc2)C1(C)C
InChIInChI=1S/C22H17N7O2/c1-20(2)21(16-8-4-14(12-23)5-9-16)25-26-22(20,17-10-6-15(13-24)7-11-17)29-19(31)27(3)18(30)28(21)29/h4-11H,1-3H3/t21-,22+
InChIKeyWYXCCYLUONVTNP-SZPZYZBQSA-N
XLogP2.00
TPSA121.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[(1S,7R)-7-(4-cyanophenyl)-4,10,10-trimethyl-3,5-dioxo-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-en-1-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,7R)-7-(4-cyanophenyl)-4,10,10-trimethyl-3,5-dioxo-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-en-1-yl]benzonitrile?
The IUPAC name of 4-[(1S,7R)-7-(4-cyanophenyl)-4,10,10-trimethyl-3,5-dioxo-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-en-1-yl]benzonitrile (CID 10835430) is 4-[(1S,7R)-7-(4-cyanophenyl)-4,10,10-trimethyl-3,5-dioxo-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-en-1-yl]benzonitrile.
What is the SMILES notation for 4-[(1S,7R)-7-(4-cyanophenyl)-4,10,10-trimethyl-3,5-dioxo-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-en-1-yl]benzonitrile?
The canonical SMILES for 4-[(1S,7R)-7-(4-cyanophenyl)-4,10,10-trimethyl-3,5-dioxo-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-en-1-yl]benzonitrile is Cn1c(=O)n2n(c1=O)[C@]1(c3ccc(C#N)cc3)N=N[C@@]2(c2ccc(C#N)cc2)C1(C)C.
What is the InChIKey of 4-[(1S,7R)-7-(4-cyanophenyl)-4,10,10-trimethyl-3,5-dioxo-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-en-1-yl]benzonitrile?
The InChIKey is WYXCCYLUONVTNP-SZPZYZBQSA-N. The full InChI is InChI=1S/C22H17N7O2/c1-20(2)21(16-8-4-14(12-23)5-9-16)25-26-22(20,17-10-6-15(13-24)7-11-17)29-19(31)27(3)18(30)28(21)29/h4-11H,1-3H3/t21-,22+.
What are the key properties of 4-[(1S,7R)-7-(4-cyanophenyl)-4,10,10-trimethyl-3,5-dioxo-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-en-1-yl]benzonitrile?
4-[(1S,7R)-7-(4-cyanophenyl)-4,10,10-trimethyl-3,5-dioxo-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-en-1-yl]benzonitrile has a molecular weight of 411.43 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,7R)-7-(4-cyanophenyl)-4,10,10-trimethyl-3,5-dioxo-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-en-1-yl]benzonitrile is sourced from PubChem (CID 10835430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).