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

C18H19N5O — CID 58266586

IUPAC12-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESCN1CCC(COc2cnc3[nH]c4cnc(C#N)cc4c3c2)CC1
InChIInChI=1S/C18H19N5O/c1-23-4-2-12(3-5-23)11-24-14-7-16-15-6-13(8-19)20-10-17(15)22-18(16)21-9-14/h6-7,9-10,12H,2-5,11H2,1H3,(H,21,22)
InChIKeyAIPWGRNXXGZBKL-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.70
Rot. Bonds3

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

12-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 58266586) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 12-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name12-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
PubChem CID58266586
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name12-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESCN1CCC(COc2cnc3[nH]c4cnc(C#N)cc4c3c2)CC1
InChIInChI=1S/C18H19N5O/c1-23-4-2-12(3-5-23)11-24-14-7-16-15-6-13(8-19)20-10-17(15)22-18(16)21-9-14/h6-7,9-10,12H,2-5,11H2,1H3,(H,21,22)
InChIKeyAIPWGRNXXGZBKL-UHFFFAOYSA-N
XLogP2.70
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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CID 23646993
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CID 23646994
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CID 135336092
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Frequently Asked Questions

What is the IUPAC name of 12-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The IUPAC name of 12-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 58266586) is 12-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 12-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 12-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is CN1CCC(COc2cnc3[nH]c4cnc(C#N)cc4c3c2)CC1.
What is the InChIKey of 12-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The InChIKey is AIPWGRNXXGZBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-23-4-2-12(3-5-23)11-24-14-7-16-15-6-13(8-19)20-10-17(15)22-18(16)21-9-14/h6-7,9-10,12H,2-5,11H2,1H3,(H,21,22).
What are the key properties of 12-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
12-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile has a molecular weight of 321.38 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 58266586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).