3-[5-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol

C18H26N2OS — CID 56708738

IUPAC3-[5-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(CN2CCCC3(CCNCC3)CC2)c1
InChIInChI=1S/C18H26N2OS/c21-12-1-3-16-13-17(22-15-16)14-20-10-2-4-18(7-11-20)5-8-19-9-6-18/h13,15,19,21H,2,4-12,14H2
InChIKeyLXCJPTDMWHGADK-UHFFFAOYSA-N
MW318.49 g/mol
LogP2.45
Rot. Bonds2

About 3-[5-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol

3-[5-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 56708738) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is 3-[5-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol
PubChem CID56708738
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC Name3-[5-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(CN2CCCC3(CCNCC3)CC2)c1
InChIInChI=1S/C18H26N2OS/c21-12-1-3-16-13-17(22-15-16)14-20-10-2-4-18(7-11-20)5-8-19-9-6-18/h13,15,19,21H,2,4-12,14H2
InChIKeyLXCJPTDMWHGADK-UHFFFAOYSA-N
XLogP2.45
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-{[(2-Azepan-1-ylethyl)(methyl)amino]methyl}-3-thienyl)prop-2-yn-1-ol
CID 131908500
3-{5-[(4-Cyclohexyl-1,4-diazepan-1-yl)methyl]-3-thienyl}prop-2-yn-1-ol
CID 50970091
3-[5-[[[(2R)-1-ethylpiperidin-2-yl]methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 164632155
3-[5-[[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 164636045
3-[5-[[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 29151909
3-[5-[[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 29151911
3-[5-({[1-(2-Fluorobenzyl)-3-piperidinyl]amino}methyl)-3-thienyl]-2-propyn-1-ol
CID 45197111
3-[5-({[3-(2-Fluorophenyl)propyl]amino}methyl)-3-thienyl]prop-2-yn-1-ol
CID 131895380
3-(5-{[3-(1-Isobutyl-4-piperidinyl)-1-pyrrolidinyl]methyl}-3-thienyl)-2-propyn-1-ol
CID 45232531
3-(5-{[Methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}-3-thienyl)prop-2-yn-1-ol
CID 50953455
3-(5-{[2-(Aminomethyl)morpholin-4-yl]methyl}-3-thienyl)prop-2-yn-1-ol
CID 56720871
(R)-3-{5-[(1-Phenyl-ethylamino)-methyl]-thiophen-3-yl}-prop-2-yn-1-ol
CID 59562951

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol (CID 56708738) is 3-[5-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol is OCC#Cc1csc(CN2CCCC3(CCNCC3)CC2)c1.
What is the InChIKey of 3-[5-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is LXCJPTDMWHGADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS/c21-12-1-3-16-13-17(22-15-16)14-20-10-2-4-18(7-11-20)5-8-19-9-6-18/h13,15,19,21H,2,4-12,14H2.
What are the key properties of 3-[5-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol?
3-[5-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 318.49 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 56708738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).