4-bromo-12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C23H23BrN4O — CID 58266765

IUPAC4-bromo-12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCOc1cc(-c2cnc3[nH]c4cnc(Br)cc4c3c2)ccc1CN1CCCCC1
InChIInChI=1S/C23H23BrN4O/c1-29-21-10-15(5-6-16(21)14-28-7-3-2-4-8-28)17-9-19-18-11-22(24)25-13-20(18)27-23(19)26-12-17/h5-6,9-13H,2-4,7-8,14H2,1H3,(H,26,27)
InChIKeyCLBHWTOBUFDHRP-UHFFFAOYSA-N
MW451.37 g/mol
LogP5.54
Rot. Bonds4

About 4-bromo-12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

4-bromo-12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 58266765) has the molecular formula C23H23BrN4O and a molecular weight of 451.37 g/mol. Its IUPAC name is 4-bromo-12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name4-bromo-12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID58266765
Molecular FormulaC23H23BrN4O
Molecular Weight451.37 g/mol
Exact Mass450.11
IUPAC Name4-bromo-12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCOc1cc(-c2cnc3[nH]c4cnc(Br)cc4c3c2)ccc1CN1CCCCC1
InChIInChI=1S/C23H23BrN4O/c1-29-21-10-15(5-6-16(21)14-28-7-3-2-4-8-28)17-9-19-18-11-22(24)25-13-20(18)27-23(19)26-12-17/h5-6,9-13H,2-4,7-8,14H2,1H3,(H,26,27)
InChIKeyCLBHWTOBUFDHRP-UHFFFAOYSA-N
XLogP5.54
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.37
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 4-bromo-12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 58266765) is 4-bromo-12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 4-bromo-12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 4-bromo-12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is COc1cc(-c2cnc3[nH]c4cnc(Br)cc4c3c2)ccc1CN1CCCCC1.
What is the InChIKey of 4-bromo-12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is CLBHWTOBUFDHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O/c1-29-21-10-15(5-6-16(21)14-28-7-3-2-4-8-28)17-9-19-18-11-22(24)25-13-20(18)27-23(19)26-12-17/h5-6,9-13H,2-4,7-8,14H2,1H3,(H,26,27).
What are the key properties of 4-bromo-12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
4-bromo-12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 451.37 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 58266765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).