3,5-dimethyl-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

C27H27N5O — CID 44545549

IUPAC3,5-dimethyl-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
SMILESCc1noc(C)c1-c1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12
InChIInChI=1S/C27H27N5O/c1-17-26(18(2)33-31-17)24-13-22-23-12-21(14-29-27(23)30-25(22)15-28-24)20-8-6-19(7-9-20)16-32-10-4-3-5-11-32/h6-9,12-15H,3-5,10-11,16H2,1-2H3,(H,29,30)
InChIKeyCFFLAEVSILJNAS-UHFFFAOYSA-N
MW437.55 g/mol
LogP6.04
Rot. Bonds4

About 3,5-dimethyl-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

3,5-dimethyl-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 44545549) has the molecular formula C27H27N5O and a molecular weight of 437.55 g/mol. Its IUPAC name is 3,5-dimethyl-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 Name3,5-dimethyl-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 CID44545549
Molecular FormulaC27H27N5O
Molecular Weight437.55 g/mol
Exact Mass437.22
IUPAC Name3,5-dimethyl-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
SMILESCc1noc(C)c1-c1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12
InChIInChI=1S/C27H27N5O/c1-17-26(18(2)33-31-17)24-13-22-23-12-21(14-29-27(23)30-25(22)15-28-24)20-8-6-19(7-9-20)16-32-10-4-3-5-11-32/h6-9,12-15H,3-5,10-11,16H2,1-2H3,(H,29,30)
InChIKeyCFFLAEVSILJNAS-UHFFFAOYSA-N
XLogP6.04
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,5-dimethyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-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 3,5-dimethyl-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 44545549) is 3,5-dimethyl-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 3,5-dimethyl-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 3,5-dimethyl-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 Cc1noc(C)c1-c1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12.
What is the InChIKey of 3,5-dimethyl-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 CFFLAEVSILJNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O/c1-17-26(18(2)33-31-17)24-13-22-23-12-21(14-29-27(23)30-25(22)15-28-24)20-8-6-19(7-9-20)16-32-10-4-3-5-11-32/h6-9,12-15H,3-5,10-11,16H2,1-2H3,(H,29,30).
What are the key properties of 3,5-dimethyl-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?
3,5-dimethyl-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 437.55 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-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 44545549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).