N-(2-hydroxy-2-phenylethyl)-6-spiro[chromene-2,4'-piperidine]-1'-ylpyridazine-3-carboxamide

C26H26N4O3 — CID 46226262

IUPACN-(2-hydroxy-2-phenylethyl)-6-spiro[chromene-2,4'-piperidine]-1'-ylpyridazine-3-carboxamide
SMILESO=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(C=Cc4ccccc4O3)CC2)nn1
InChIInChI=1S/C26H26N4O3/c31-22(19-6-2-1-3-7-19)18-27-25(32)21-10-11-24(29-28-21)30-16-14-26(15-17-30)13-12-20-8-4-5-9-23(20)33-26/h1-13,22,31H,14-18H2,(H,27,32)
InChIKeyJROGONHUURMXMQ-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.38
Rot. Bonds5

About N-(2-hydroxy-2-phenylethyl)-6-spiro[chromene-2,4'-piperidine]-1'-ylpyridazine-3-carboxamide

N-(2-hydroxy-2-phenylethyl)-6-spiro[chromene-2,4'-piperidine]-1'-ylpyridazine-3-carboxamide (PubChem CID 46226262) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-(2-hydroxy-2-phenylethyl)-6-spiro[chromene-2,4'-piperidine]-1'-ylpyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-phenylethyl)-6-spiro[chromene-2,4'-piperidine]-1'-ylpyridazine-3-carboxamide
PubChem CID46226262
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC NameN-(2-hydroxy-2-phenylethyl)-6-spiro[chromene-2,4'-piperidine]-1'-ylpyridazine-3-carboxamide
SMILESO=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(C=Cc4ccccc4O3)CC2)nn1
InChIInChI=1S/C26H26N4O3/c31-22(19-6-2-1-3-7-19)18-27-25(32)21-10-11-24(29-28-21)30-16-14-26(15-17-30)13-12-20-8-4-5-9-23(20)33-26/h1-13,22,31H,14-18H2,(H,27,32)
InChIKeyJROGONHUURMXMQ-UHFFFAOYSA-N
XLogP3.38
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-phenylethyl)-6-spiro[chromene-2,4'-piperidine]-1'-ylpyridazine-3-carboxamide?
The IUPAC name of N-(2-hydroxy-2-phenylethyl)-6-spiro[chromene-2,4'-piperidine]-1'-ylpyridazine-3-carboxamide (CID 46226262) is N-(2-hydroxy-2-phenylethyl)-6-spiro[chromene-2,4'-piperidine]-1'-ylpyridazine-3-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2-phenylethyl)-6-spiro[chromene-2,4'-piperidine]-1'-ylpyridazine-3-carboxamide?
The canonical SMILES for N-(2-hydroxy-2-phenylethyl)-6-spiro[chromene-2,4'-piperidine]-1'-ylpyridazine-3-carboxamide is O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(C=Cc4ccccc4O3)CC2)nn1.
What is the InChIKey of N-(2-hydroxy-2-phenylethyl)-6-spiro[chromene-2,4'-piperidine]-1'-ylpyridazine-3-carboxamide?
The InChIKey is JROGONHUURMXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c31-22(19-6-2-1-3-7-19)18-27-25(32)21-10-11-24(29-28-21)30-16-14-26(15-17-30)13-12-20-8-4-5-9-23(20)33-26/h1-13,22,31H,14-18H2,(H,27,32).
What are the key properties of N-(2-hydroxy-2-phenylethyl)-6-spiro[chromene-2,4'-piperidine]-1'-ylpyridazine-3-carboxamide?
N-(2-hydroxy-2-phenylethyl)-6-spiro[chromene-2,4'-piperidine]-1'-ylpyridazine-3-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-phenylethyl)-6-spiro[chromene-2,4'-piperidine]-1'-ylpyridazine-3-carboxamide is sourced from PubChem (CID 46226262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).