2-[4-[(1-hexyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyridin-2-yl)oxy]butyl]-3,4-dihydro-1H-isoquinoline

C26H43N3O — CID 123403491

IUPAC2-[4-[(1-hexyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyridin-2-yl)oxy]butyl]-3,4-dihydro-1H-isoquinoline
SMILESCCCCCCN1C(OCCCCN2CCc3ccccc3C2)CC2CCCCN21
InChIInChI=1S/C26H43N3O/c1-2-3-4-8-18-29-26(21-25-14-7-9-17-28(25)29)30-20-11-10-16-27-19-15-23-12-5-6-13-24(23)22-27/h5-6,12-13,25-26H,2-4,7-11,14-22H2,1H3
InChIKeyUANHLEWAHXWJLR-UHFFFAOYSA-N
MW413.65 g/mol
LogP5.22
Rot. Bonds11

About 2-[4-[(1-hexyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyridin-2-yl)oxy]butyl]-3,4-dihydro-1H-isoquinoline

2-[4-[(1-hexyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyridin-2-yl)oxy]butyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 123403491) has the molecular formula C26H43N3O and a molecular weight of 413.65 g/mol. Its IUPAC name is 2-[4-[(1-hexyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyridin-2-yl)oxy]butyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[4-[(1-hexyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyridin-2-yl)oxy]butyl]-3,4-dihydro-1H-isoquinoline
PubChem CID123403491
Molecular FormulaC26H43N3O
Molecular Weight413.65 g/mol
Exact Mass413.34
IUPAC Name2-[4-[(1-hexyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyridin-2-yl)oxy]butyl]-3,4-dihydro-1H-isoquinoline
SMILESCCCCCCN1C(OCCCCN2CCc3ccccc3C2)CC2CCCCN21
InChIInChI=1S/C26H43N3O/c1-2-3-4-8-18-29-26(21-25-14-7-9-17-28(25)29)30-20-11-10-16-27-19-15-23-12-5-6-13-24(23)22-27/h5-6,12-13,25-26H,2-4,7-11,14-22H2,1H3
InChIKeyUANHLEWAHXWJLR-UHFFFAOYSA-N
XLogP5.22
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.65
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[(1-hexyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyridin-2-yl)oxy]butyl]-3,4-dihydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-decoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 133083999
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
(3aS,7aR)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 10831039
2-(6-methylheptyl)-3,4-dihydro-1H-isoquinoline
CID 59001097
2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy-hexadecyl-dimethylsilane
CID 139239094
2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559333
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pentan-1-amine
CID 62573872
6-methoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 68537922
2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline
CID 62227824
1-(3-butoxypropyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea
CID 78880738

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-hexyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyridin-2-yl)oxy]butyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[4-[(1-hexyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyridin-2-yl)oxy]butyl]-3,4-dihydro-1H-isoquinoline (CID 123403491) is 2-[4-[(1-hexyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyridin-2-yl)oxy]butyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[4-[(1-hexyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyridin-2-yl)oxy]butyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[4-[(1-hexyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyridin-2-yl)oxy]butyl]-3,4-dihydro-1H-isoquinoline is CCCCCCN1C(OCCCCN2CCc3ccccc3C2)CC2CCCCN21.
What is the InChIKey of 2-[4-[(1-hexyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyridin-2-yl)oxy]butyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is UANHLEWAHXWJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O/c1-2-3-4-8-18-29-26(21-25-14-7-9-17-28(25)29)30-20-11-10-16-27-19-15-23-12-5-6-13-24(23)22-27/h5-6,12-13,25-26H,2-4,7-11,14-22H2,1H3.
What are the key properties of 2-[4-[(1-hexyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyridin-2-yl)oxy]butyl]-3,4-dihydro-1H-isoquinoline?
2-[4-[(1-hexyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyridin-2-yl)oxy]butyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 413.65 g/mol, XLogP of 5.22, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-hexyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyridin-2-yl)oxy]butyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 123403491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).