3-phenyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole

C26H33N3O — CID 24785839

IUPAC3-phenyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole
SMILESc1ccc(C2=C3CCCCC3N(c3ccc(OCCCN4CCCC4)cc3)N2)cc1
InChIInChI=1S/C26H33N3O/c1-2-9-21(10-3-1)26-24-11-4-5-12-25(24)29(27-26)22-13-15-23(16-14-22)30-20-8-19-28-17-6-7-18-28/h1-3,9-10,13-16,25,27H,4-8,11-12,17-20H2
InChIKeyWLQGOYITBHTMCH-UHFFFAOYSA-N
MW403.57 g/mol
LogP5.23
Rot. Bonds7

About 3-phenyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole

3-phenyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole (PubChem CID 24785839) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is 3-phenyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole.

Molecular Properties

Compound Name3-phenyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole
PubChem CID24785839
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC Name3-phenyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole
SMILESc1ccc(C2=C3CCCCC3N(c3ccc(OCCCN4CCCC4)cc3)N2)cc1
InChIInChI=1S/C26H33N3O/c1-2-9-21(10-3-1)26-24-11-4-5-12-25(24)29(27-26)22-13-15-23(16-14-22)30-20-8-19-28-17-6-7-18-28/h1-3,9-10,13-16,25,27H,4-8,11-12,17-20H2
InChIKeyWLQGOYITBHTMCH-UHFFFAOYSA-N
XLogP5.23
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole
CID 67425940
1-[3-(4-phenylphenoxy)propyl]piperidine
CID 56683751
1-[5-(4-phenylphenoxy)pentyl]pyrrolidine
CID 11857856
1-[6-(4-phenylphenoxy)hexyl]piperidine
CID 155533744
phenyl-[1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-4-yl]methanone
CID 66783871
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
1-methyl-4-[3-(4-phenylphenoxy)propyl]piperazine;hydrochloride
CID 2995879
4-phenylphenol;1-[3-(4-phenylphenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol
CID 161417756
N-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethanamine
CID 19018032
1-[3-(4-chloro-3-phenylphenoxy)propyl]pyrrolidine
CID 91053394
1-[3-(4-chlorophenoxy)propyl]-4-phenylpiperidine;hydrochloride
CID 139776325
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole?
The IUPAC name of 3-phenyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole (CID 24785839) is 3-phenyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole.
What is the SMILES notation for 3-phenyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole?
The canonical SMILES for 3-phenyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole is c1ccc(C2=C3CCCCC3N(c3ccc(OCCCN4CCCC4)cc3)N2)cc1.
What is the InChIKey of 3-phenyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole?
The InChIKey is WLQGOYITBHTMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O/c1-2-9-21(10-3-1)26-24-11-4-5-12-25(24)29(27-26)22-13-15-23(16-14-22)30-20-8-19-28-17-6-7-18-28/h1-3,9-10,13-16,25,27H,4-8,11-12,17-20H2.
What are the key properties of 3-phenyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole?
3-phenyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole has a molecular weight of 403.57 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole is sourced from PubChem (CID 24785839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).