5-nitro-3-phenylmethoxy-1-(6-piperidin-1-ylhexyl)indazole

C25H32N4O3 — CID 46228333

IUPAC5-nitro-3-phenylmethoxy-1-(6-piperidin-1-ylhexyl)indazole
SMILESO=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCCCCCN1CCCCC1
InChIInChI=1S/C25H32N4O3/c30-29(31)22-13-14-24-23(19-22)25(32-20-21-11-5-3-6-12-21)26-28(24)18-10-2-1-7-15-27-16-8-4-9-17-27/h3,5-6,11-14,19H,1-2,4,7-10,15-18,20H2
InChIKeyNEYVHZWVYRAEFU-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.57
Rot. Bonds11

About 5-nitro-3-phenylmethoxy-1-(6-piperidin-1-ylhexyl)indazole

5-nitro-3-phenylmethoxy-1-(6-piperidin-1-ylhexyl)indazole (PubChem CID 46228333) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 5-nitro-3-phenylmethoxy-1-(6-piperidin-1-ylhexyl)indazole.

Molecular Properties

Compound Name5-nitro-3-phenylmethoxy-1-(6-piperidin-1-ylhexyl)indazole
PubChem CID46228333
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name5-nitro-3-phenylmethoxy-1-(6-piperidin-1-ylhexyl)indazole
SMILESO=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCCCCCN1CCCCC1
InChIInChI=1S/C25H32N4O3/c30-29(31)22-13-14-24-23(19-22)25(32-20-21-11-5-3-6-12-21)26-28(24)18-10-2-1-7-15-27-16-8-4-9-17-27/h3,5-6,11-14,19H,1-2,4,7-10,15-18,20H2
InChIKeyNEYVHZWVYRAEFU-UHFFFAOYSA-N
XLogP5.57
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-phenylmethoxy-1-(6-piperidin-1-ylhexyl)indazole?
The IUPAC name of 5-nitro-3-phenylmethoxy-1-(6-piperidin-1-ylhexyl)indazole (CID 46228333) is 5-nitro-3-phenylmethoxy-1-(6-piperidin-1-ylhexyl)indazole.
What is the SMILES notation for 5-nitro-3-phenylmethoxy-1-(6-piperidin-1-ylhexyl)indazole?
The canonical SMILES for 5-nitro-3-phenylmethoxy-1-(6-piperidin-1-ylhexyl)indazole is O=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCCCCCN1CCCCC1.
What is the InChIKey of 5-nitro-3-phenylmethoxy-1-(6-piperidin-1-ylhexyl)indazole?
The InChIKey is NEYVHZWVYRAEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c30-29(31)22-13-14-24-23(19-22)25(32-20-21-11-5-3-6-12-21)26-28(24)18-10-2-1-7-15-27-16-8-4-9-17-27/h3,5-6,11-14,19H,1-2,4,7-10,15-18,20H2.
What are the key properties of 5-nitro-3-phenylmethoxy-1-(6-piperidin-1-ylhexyl)indazole?
5-nitro-3-phenylmethoxy-1-(6-piperidin-1-ylhexyl)indazole has a molecular weight of 436.56 g/mol, XLogP of 5.57, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-phenylmethoxy-1-(6-piperidin-1-ylhexyl)indazole is sourced from PubChem (CID 46228333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).