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

C23H21N5O — CID 58266591

IUPAC12-[3-(1-methylpiperidin-4-yl)oxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESCN1CCC(Oc2cccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)c2)CC1
InChIInChI=1S/C23H21N5O/c1-28-7-5-18(6-8-28)29-19-4-2-3-15(9-19)16-10-21-20-11-17(12-24)25-14-22(20)27-23(21)26-13-16/h2-4,9-11,13-14,18H,5-8H2,1H3,(H,26,27)
InChIKeyQPXQJANFDQBCDR-UHFFFAOYSA-N
MW383.46 g/mol
LogP4.12
Rot. Bonds3

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

12-[3-(1-methylpiperidin-4-yl)oxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 58266591) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is 12-[3-(1-methylpiperidin-4-yl)oxyphenyl]-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-[3-(1-methylpiperidin-4-yl)oxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
PubChem CID58266591
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC Name12-[3-(1-methylpiperidin-4-yl)oxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESCN1CCC(Oc2cccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)c2)CC1
InChIInChI=1S/C23H21N5O/c1-28-7-5-18(6-8-28)29-19-4-2-3-15(9-19)16-10-21-20-11-17(12-24)25-14-22(20)27-23(21)26-13-16/h2-4,9-11,13-14,18H,5-8H2,1H3,(H,26,27)
InChIKeyQPXQJANFDQBCDR-UHFFFAOYSA-N
XLogP4.12
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-[3-(1-methylpiperidin-4-yl)oxyphenyl]-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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Frequently Asked Questions

What is the IUPAC name of 12-[3-(1-methylpiperidin-4-yl)oxyphenyl]-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-[3-(1-methylpiperidin-4-yl)oxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 58266591) is 12-[3-(1-methylpiperidin-4-yl)oxyphenyl]-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-[3-(1-methylpiperidin-4-yl)oxyphenyl]-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-[3-(1-methylpiperidin-4-yl)oxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is CN1CCC(Oc2cccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)c2)CC1.
What is the InChIKey of 12-[3-(1-methylpiperidin-4-yl)oxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The InChIKey is QPXQJANFDQBCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O/c1-28-7-5-18(6-8-28)29-19-4-2-3-15(9-19)16-10-21-20-11-17(12-24)25-14-22(20)27-23(21)26-13-16/h2-4,9-11,13-14,18H,5-8H2,1H3,(H,26,27).
What are the key properties of 12-[3-(1-methylpiperidin-4-yl)oxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
12-[3-(1-methylpiperidin-4-yl)oxyphenyl]-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 383.46 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(1-methylpiperidin-4-yl)oxyphenyl]-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 58266591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).