4-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,2-oxazole

C25H23N5O — CID 44545550

IUPAC4-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,2-oxazole
SMILESc1cc(-c2cnc3[nH]c4cnc(-c5cnoc5)cc4c3c2)ccc1CN1CCCCC1
InChIInChI=1S/C25H23N5O/c1-2-8-30(9-3-1)15-17-4-6-18(7-5-17)19-10-22-21-11-23(20-13-28-31-16-20)26-14-24(21)29-25(22)27-12-19/h4-7,10-14,16H,1-3,8-9,15H2,(H,27,29)
InChIKeyOLGDXFNGTFBOPC-UHFFFAOYSA-N
MW409.49 g/mol
LogP5.42
Rot. Bonds4

About 4-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,2-oxazole

4-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,2-oxazole (PubChem CID 44545550) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is 4-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,2-oxazole.

Molecular Properties

Compound Name4-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,2-oxazole
PubChem CID44545550
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC Name4-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,2-oxazole
SMILESc1cc(-c2cnc3[nH]c4cnc(-c5cnoc5)cc4c3c2)ccc1CN1CCCCC1
InChIInChI=1S/C25H23N5O/c1-2-8-30(9-3-1)15-17-4-6-18(7-5-17)19-10-22-21-11-23(20-13-28-31-16-20)26-14-24(21)29-25(22)27-12-19/h4-7,10-14,16H,1-3,8-9,15H2,(H,27,29)
InChIKeyOLGDXFNGTFBOPC-UHFFFAOYSA-N
XLogP5.42
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,2-oxazole?
The IUPAC name of 4-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,2-oxazole (CID 44545550) is 4-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,2-oxazole.
What is the SMILES notation for 4-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,2-oxazole?
The canonical SMILES for 4-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,2-oxazole is c1cc(-c2cnc3[nH]c4cnc(-c5cnoc5)cc4c3c2)ccc1CN1CCCCC1.
What is the InChIKey of 4-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,2-oxazole?
The InChIKey is OLGDXFNGTFBOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O/c1-2-8-30(9-3-1)15-17-4-6-18(7-5-17)19-10-22-21-11-23(20-13-28-31-16-20)26-14-24(21)29-25(22)27-12-19/h4-7,10-14,16H,1-3,8-9,15H2,(H,27,29).
What are the key properties of 4-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,2-oxazole?
4-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,2-oxazole has a molecular weight of 409.49 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,2-oxazole is sourced from PubChem (CID 44545550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).