1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone

C16H20N2O2S — CID 79915673

IUPAC1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
SMILESO=C(c1csc(C#CCO)c1)N1CCN2CCCCC2C1
InChIInChI=1S/C16H20N2O2S/c19-9-3-5-15-10-13(12-21-15)16(20)18-8-7-17-6-2-1-4-14(17)11-18/h10,12,14,19H,1-2,4,6-9,11H2
InChIKeyKBDHMZYGTRSFKA-UHFFFAOYSA-N
MW304.42 g/mol
LogP1.40
Rot. Bonds1

About 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone

1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone (PubChem CID 79915673) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone.

Molecular Properties

Compound Name1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
PubChem CID79915673
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
SMILESO=C(c1csc(C#CCO)c1)N1CCN2CCCCC2C1
InChIInChI=1S/C16H20N2O2S/c19-9-3-5-15-10-13(12-21-15)16(20)18-8-7-17-6-2-1-4-14(17)11-18/h10,12,14,19H,1-2,4,6-9,11H2
InChIKeyKBDHMZYGTRSFKA-UHFFFAOYSA-N
XLogP1.40
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone with MolForge

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Related Compounds

(4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
CID 114680666
1-[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]piperidine-4-carboxamide
CID 79692820
[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 79696380
[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(4-propylpiperidin-1-yl)methanone
CID 79696297
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
CID 107225221
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(3,5-dibromophenyl)methanone
CID 103908312
[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(4-propylazepan-1-yl)methanone
CID 79690949
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-bromothiophen-2-yl)methanone
CID 95589911
[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 79696818
4-[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 102891727
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 79683546
[4-(aminomethyl)phenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 60947643

Frequently Asked Questions

What is the IUPAC name of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone?
The IUPAC name of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone (CID 79915673) is 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone.
What is the SMILES notation for 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone?
The canonical SMILES for 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone is O=C(c1csc(C#CCO)c1)N1CCN2CCCCC2C1.
What is the InChIKey of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone?
The InChIKey is KBDHMZYGTRSFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c19-9-3-5-15-10-13(12-21-15)16(20)18-8-7-17-6-2-1-4-14(17)11-18/h10,12,14,19H,1-2,4,6-9,11H2.
What are the key properties of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone?
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone has a molecular weight of 304.42 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone is sourced from PubChem (CID 79915673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).