3-[5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol

C22H26N2OS — CID 74246113

IUPAC3-[5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(CN2CCC(N3CCc4ccccc4C3)CC2)s1
InChIInChI=1S/C22H26N2OS/c25-15-3-6-21-7-8-22(26-21)17-23-12-10-20(11-13-23)24-14-9-18-4-1-2-5-19(18)16-24/h1-2,4-5,7-8,20,25H,9-17H2
InChIKeyVFCURPUTXBFWRG-UHFFFAOYSA-N
MW366.53 g/mol
LogP3.11
Rot. Bonds3

About 3-[5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol

3-[5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol (PubChem CID 74246113) has the molecular formula C22H26N2OS and a molecular weight of 366.53 g/mol. Its IUPAC name is 3-[5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
PubChem CID74246113
Molecular FormulaC22H26N2OS
Molecular Weight366.53 g/mol
Exact Mass366.18
IUPAC Name3-[5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(CN2CCC(N3CCc4ccccc4C3)CC2)s1
InChIInChI=1S/C22H26N2OS/c25-15-3-6-21-7-8-22(26-21)17-23-12-10-20(11-13-23)24-14-9-18-4-1-2-5-19(18)16-24/h1-2,4-5,7-8,20,25H,9-17H2
InChIKeyVFCURPUTXBFWRG-UHFFFAOYSA-N
XLogP3.11
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol with MolForge

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Related Compounds

3-[5-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 82691520
3-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)thiophen-2-yl]prop-2-yn-1-ol
CID 79934808
3-[5-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 77092150
3-[5-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 99944965
3-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 62994511
3-[5-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)thiophen-2-yl]prop-2-yn-1-ol
CID 56893045
(4S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylazepan-4-ol
CID 99930521
2-[1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 131927956
3-[5-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 114779546
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]ethanone
CID 119103450
3-[5-[[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 98739809
1-(2,3-dihydro-1H-inden-2-yl)-4-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]pyrrolidin-2-one
CID 45193541

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol (CID 74246113) is 3-[5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol is OCC#Cc1ccc(CN2CCC(N3CCc4ccccc4C3)CC2)s1.
What is the InChIKey of 3-[5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The InChIKey is VFCURPUTXBFWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2OS/c25-15-3-6-21-7-8-22(26-21)17-23-12-10-20(11-13-23)24-14-9-18-4-1-2-5-19(18)16-24/h1-2,4-5,7-8,20,25H,9-17H2.
What are the key properties of 3-[5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
3-[5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol has a molecular weight of 366.53 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 74246113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).