5-bromo-1-(oxan-2-yl)-3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]indazole

C25H29BrN4O — CID 156501282

IUPAC5-bromo-1-(oxan-2-yl)-3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]indazole
SMILESBrc1ccc2c(c1)c(/C=C/c1ccc(CN3CCCCC3)nc1)nn2C1CCCCO1
InChIInChI=1S/C25H29BrN4O/c26-20-9-12-24-22(16-20)23(28-30(24)25-6-2-5-15-31-25)11-8-19-7-10-21(27-17-19)18-29-13-3-1-4-14-29/h7-12,16-17,25H,1-6,13-15,18H2/b11-8+
InChIKeySHYUOLFROZJLFI-DHZHZOJOSA-N
MW481.44 g/mol
LogP6.05
Rot. Bonds5

About 5-bromo-1-(oxan-2-yl)-3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]indazole

5-bromo-1-(oxan-2-yl)-3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]indazole (PubChem CID 156501282) has the molecular formula C25H29BrN4O and a molecular weight of 481.44 g/mol. Its IUPAC name is 5-bromo-1-(oxan-2-yl)-3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]indazole.

Molecular Properties

Compound Name5-bromo-1-(oxan-2-yl)-3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]indazole
PubChem CID156501282
Molecular FormulaC25H29BrN4O
Molecular Weight481.44 g/mol
Exact Mass480.15
IUPAC Name5-bromo-1-(oxan-2-yl)-3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]indazole
SMILESBrc1ccc2c(c1)c(/C=C/c1ccc(CN3CCCCC3)nc1)nn2C1CCCCO1
InChIInChI=1S/C25H29BrN4O/c26-20-9-12-24-22(16-20)23(28-30(24)25-6-2-5-15-31-25)11-8-19-7-10-21(27-17-19)18-29-13-3-1-4-14-29/h7-12,16-17,25H,1-6,13-15,18H2/b11-8+
InChIKeySHYUOLFROZJLFI-DHZHZOJOSA-N
XLogP6.05
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.44
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(oxan-2-yl)-3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]indazole?
The IUPAC name of 5-bromo-1-(oxan-2-yl)-3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]indazole (CID 156501282) is 5-bromo-1-(oxan-2-yl)-3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]indazole.
What is the SMILES notation for 5-bromo-1-(oxan-2-yl)-3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]indazole?
The canonical SMILES for 5-bromo-1-(oxan-2-yl)-3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]indazole is Brc1ccc2c(c1)c(/C=C/c1ccc(CN3CCCCC3)nc1)nn2C1CCCCO1.
What is the InChIKey of 5-bromo-1-(oxan-2-yl)-3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]indazole?
The InChIKey is SHYUOLFROZJLFI-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H29BrN4O/c26-20-9-12-24-22(16-20)23(28-30(24)25-6-2-5-15-31-25)11-8-19-7-10-21(27-17-19)18-29-13-3-1-4-14-29/h7-12,16-17,25H,1-6,13-15,18H2/b11-8+.
What are the key properties of 5-bromo-1-(oxan-2-yl)-3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]indazole?
5-bromo-1-(oxan-2-yl)-3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]indazole has a molecular weight of 481.44 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(oxan-2-yl)-3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]indazole is sourced from PubChem (CID 156501282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).