5-amino-3-[4-methoxy-3-(methoxymethyl)phenyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

C20H22N4O2 — CID 56746322

IUPAC5-amino-3-[4-methoxy-3-(methoxymethyl)phenyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
SMILESCOCc1cc(-c2c(C#N)c(N)nc3c2N2CCC3CC2)ccc1OC
InChIInChI=1S/C20H22N4O2/c1-25-11-14-9-13(3-4-16(14)26-2)17-15(10-21)20(22)23-18-12-5-7-24(8-6-12)19(17)18/h3-4,9,12H,5-8,11H2,1-2H3,(H2,22,23)
InChIKeyJHXOEIXUOUJNQY-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.05
Rot. Bonds4

About 5-amino-3-[4-methoxy-3-(methoxymethyl)phenyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

5-amino-3-[4-methoxy-3-(methoxymethyl)phenyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile (PubChem CID 56746322) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 5-amino-3-[4-methoxy-3-(methoxymethyl)phenyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[4-methoxy-3-(methoxymethyl)phenyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
PubChem CID56746322
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name5-amino-3-[4-methoxy-3-(methoxymethyl)phenyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
SMILESCOCc1cc(-c2c(C#N)c(N)nc3c2N2CCC3CC2)ccc1OC
InChIInChI=1S/C20H22N4O2/c1-25-11-14-9-13(3-4-16(14)26-2)17-15(10-21)20(22)23-18-12-5-7-24(8-6-12)19(17)18/h3-4,9,12H,5-8,11H2,1-2H3,(H2,22,23)
InChIKeyJHXOEIXUOUJNQY-UHFFFAOYSA-N
XLogP3.05
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-methoxy-3-(methoxymethyl)phenyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The IUPAC name of 5-amino-3-[4-methoxy-3-(methoxymethyl)phenyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile (CID 56746322) is 5-amino-3-[4-methoxy-3-(methoxymethyl)phenyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[4-methoxy-3-(methoxymethyl)phenyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The canonical SMILES for 5-amino-3-[4-methoxy-3-(methoxymethyl)phenyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile is COCc1cc(-c2c(C#N)c(N)nc3c2N2CCC3CC2)ccc1OC.
What is the InChIKey of 5-amino-3-[4-methoxy-3-(methoxymethyl)phenyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The InChIKey is JHXOEIXUOUJNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-25-11-14-9-13(3-4-16(14)26-2)17-15(10-21)20(22)23-18-12-5-7-24(8-6-12)19(17)18/h3-4,9,12H,5-8,11H2,1-2H3,(H2,22,23).
What are the key properties of 5-amino-3-[4-methoxy-3-(methoxymethyl)phenyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
5-amino-3-[4-methoxy-3-(methoxymethyl)phenyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile has a molecular weight of 350.42 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-methoxy-3-(methoxymethyl)phenyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile is sourced from PubChem (CID 56746322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).