3-[5-[[3-(2-phenylethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol

C22H27N3OS — CID 85480031

IUPAC3-[5-[[3-(2-phenylethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(CN2CCC3NNC(CCc4ccccc4)C3C2)c1
InChIInChI=1S/C22H27N3OS/c26-12-4-7-18-13-19(27-16-18)14-25-11-10-22-20(15-25)21(23-24-22)9-8-17-5-2-1-3-6-17/h1-3,5-6,13,16,20-24,26H,8-12,14-15H2
InChIKeyPMYGBRYBHPHOJB-UHFFFAOYSA-N
MW381.55 g/mol
LogP2.39
Rot. Bonds5

About 3-[5-[[3-(2-phenylethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol

3-[5-[[3-(2-phenylethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 85480031) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 3-[5-[[3-(2-phenylethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[3-(2-phenylethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID85480031
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name3-[5-[[3-(2-phenylethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(CN2CCC3NNC(CCc4ccccc4)C3C2)c1
InChIInChI=1S/C22H27N3OS/c26-12-4-7-18-13-19(27-16-18)14-25-11-10-22-20(15-25)21(23-24-22)9-8-17-5-2-1-3-6-17/h1-3,5-6,13,16,20-24,26H,8-12,14-15H2
InChIKeyPMYGBRYBHPHOJB-UHFFFAOYSA-N
XLogP2.39
TPSA47.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-[[3-(2-phenylethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-(2-phenylethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[3-(2-phenylethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol (CID 85480031) is 3-[5-[[3-(2-phenylethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[3-(2-phenylethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[3-(2-phenylethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol is OCC#Cc1csc(CN2CCC3NNC(CCc4ccccc4)C3C2)c1.
What is the InChIKey of 3-[5-[[3-(2-phenylethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is PMYGBRYBHPHOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c26-12-4-7-18-13-19(27-16-18)14-25-11-10-22-20(15-25)21(23-24-22)9-8-17-5-2-1-3-6-17/h1-3,5-6,13,16,20-24,26H,8-12,14-15H2.
What are the key properties of 3-[5-[[3-(2-phenylethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[5-[[3-(2-phenylethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 381.55 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-(2-phenylethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 85480031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).