3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

C18H20N6O — CID 58266788

IUPAC3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCOCCN1CCN(c2c(C#N)ncc3[nH]c4ncccc4c23)CC1
InChIInChI=1S/C18H20N6O/c1-25-10-9-23-5-7-24(8-6-23)17-14(11-19)21-12-15-16(17)13-3-2-4-20-18(13)22-15/h2-4,12H,5-10H2,1H3,(H,20,22)
InChIKeyOSRHIVQNJVYCNC-UHFFFAOYSA-N
MW336.40 g/mol
LogP1.75
Rot. Bonds4

About 3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 58266788) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
PubChem CID58266788
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCOCCN1CCN(c2c(C#N)ncc3[nH]c4ncccc4c23)CC1
InChIInChI=1S/C18H20N6O/c1-25-10-9-23-5-7-24(8-6-23)17-14(11-19)21-12-15-16(17)13-3-2-4-20-18(13)22-15/h2-4,12H,5-10H2,1H3,(H,20,22)
InChIKeyOSRHIVQNJVYCNC-UHFFFAOYSA-N
XLogP1.75
TPSA81.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile with MolForge

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Related Compounds

3-piperidin-1-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 58365202
3-(4-hydroxy-4-methylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 53251213
3-[(1-ethylpiperidin-3-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 53251527
3-(1-ethylpyrrolidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 76750465
3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 75992195
3-[4-(diethylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
CID 70942501
12-bromo-3-[4-(diethylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 58266811
3-(1-butylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)-methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpiperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1S,2R)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 157116104
4-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile
CID 131887743
2-[4-(3-methoxypropyl)piperazin-1-yl]pyrimidine
CID 171069544
3-bromo-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;bis(3-cyclopentyloxy-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile);3-[(1-ethylpiperidin-4-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(2-methoxyethoxy)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;methyl 4-cyano-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate
CID 161211092
1-(3-fluoro-2-pyridinyl)-4-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]piperazine
CID 50976058

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The IUPAC name of 3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 58266788) is 3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is COCCN1CCN(c2c(C#N)ncc3[nH]c4ncccc4c23)CC1.
What is the InChIKey of 3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The InChIKey is OSRHIVQNJVYCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-25-10-9-23-5-7-24(8-6-23)17-14(11-19)21-12-15-16(17)13-3-2-4-20-18(13)22-15/h2-4,12H,5-10H2,1H3,(H,20,22).
What are the key properties of 3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile has a molecular weight of 336.40 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 58266788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).