3-[5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol

C16H22N2OS — CID 79943133

IUPAC3-[5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCC1CN2CCCC2CN1Cc1cc(C#CCO)cs1
InChIInChI=1S/C16H22N2OS/c1-13-9-17-6-2-5-15(17)10-18(13)11-16-8-14(12-20-16)4-3-7-19/h8,12-13,15,19H,2,5-7,9-11H2,1H3
InChIKeyWHQANCUQTWOLIV-UHFFFAOYSA-N
MW290.43 g/mol
LogP1.76
Rot. Bonds2

About 3-[5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol

3-[5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 79943133) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 3-[5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID79943133
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name3-[5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCC1CN2CCCC2CN1Cc1cc(C#CCO)cs1
InChIInChI=1S/C16H22N2OS/c1-13-9-17-6-2-5-15(17)10-18(13)11-16-8-14(12-20-16)4-3-7-19/h8,12-13,15,19H,2,5-7,9-11H2,1H3
InChIKeyWHQANCUQTWOLIV-UHFFFAOYSA-N
XLogP1.76
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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

Related Compounds

3-[5-[[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 131909002
3-[4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]prop-2-yn-1-amine
CID 79930998
(3R,8aR)-3-methyl-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95792153
3-[5-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 164636856
3-[5-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 131933909
(3R,8aR)-3-methyl-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95792176
3-[5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 131890979
(3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpiperidin-3-ol
CID 28768593
3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552231
6-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-benzodioxol-5-ol
CID 78997307
3-[5-[[2-(hydroxymethyl)morpholin-4-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 81219294
2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanol
CID 115824235

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol (CID 79943133) is 3-[5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol is CC1CN2CCCC2CN1Cc1cc(C#CCO)cs1.
What is the InChIKey of 3-[5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is WHQANCUQTWOLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-13-9-17-6-2-5-15(17)10-18(13)11-16-8-14(12-20-16)4-3-7-19/h8,12-13,15,19H,2,5-7,9-11H2,1H3.
What are the key properties of 3-[5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 290.43 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 79943133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).