12-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

C23H21N5O — CID 58266453

IUPAC12-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC[C@@H](O)C4)cc3)cc12
InChIInChI=1S/C23H21N5O/c24-10-18-9-20-21-8-17(11-26-23(21)27-22(20)12-25-18)16-5-3-15(4-6-16)13-28-7-1-2-19(29)14-28/h3-6,8-9,11-12,19,29H,1-2,7,13-14H2,(H,26,27)/t19-/m1/s1
InChIKeyIXIKZBWGIPPSBJ-LJQANCHMSA-N
MW383.46 g/mol
LogP3.61
Rot. Bonds3

About 12-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

12-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 58266453) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is 12-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-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-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
PubChem CID58266453
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC Name12-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC[C@@H](O)C4)cc3)cc12
InChIInChI=1S/C23H21N5O/c24-10-18-9-20-21-8-17(11-26-23(21)27-22(20)12-25-18)16-5-3-15(4-6-16)13-28-7-1-2-19(29)14-28/h3-6,8-9,11-12,19,29H,1-2,7,13-14H2,(H,26,27)/t19-/m1/s1
InChIKeyIXIKZBWGIPPSBJ-LJQANCHMSA-N
XLogP3.61
TPSA88.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 12-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-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-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-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-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 58266453) is 12-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-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-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-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-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC[C@@H](O)C4)cc3)cc12.
What is the InChIKey of 12-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The InChIKey is IXIKZBWGIPPSBJ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H21N5O/c24-10-18-9-20-21-8-17(11-26-23(21)27-22(20)12-25-18)16-5-3-15(4-6-16)13-28-7-1-2-19(29)14-28/h3-6,8-9,11-12,19,29H,1-2,7,13-14H2,(H,26,27)/t19-/m1/s1.
What are the key properties of 12-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
12-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-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 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-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 58266453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).