3-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)thiophen-2-yl]prop-2-yn-1-amine

C16H23N3S — CID 79935633

IUPAC3-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)thiophen-2-yl]prop-2-yn-1-amine
SMILESNCC#Cc1ccc(CN2CCN3CCCCC3C2)s1
InChIInChI=1S/C16H23N3S/c17-8-3-5-15-6-7-16(20-15)13-18-10-11-19-9-2-1-4-14(19)12-18/h6-7,14H,1-2,4,8-13,17H2
InChIKeyACVVJLDYRCQRPF-UHFFFAOYSA-N
MW289.45 g/mol
LogP1.73
Rot. Bonds2

About 3-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)thiophen-2-yl]prop-2-yn-1-amine

3-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)thiophen-2-yl]prop-2-yn-1-amine (PubChem CID 79935633) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 3-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)thiophen-2-yl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)thiophen-2-yl]prop-2-yn-1-amine
PubChem CID79935633
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name3-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)thiophen-2-yl]prop-2-yn-1-amine
SMILESNCC#Cc1ccc(CN2CCN3CCCCC3C2)s1
InChIInChI=1S/C16H23N3S/c17-8-3-5-15-6-7-16(20-15)13-18-10-11-19-9-2-1-4-14(19)12-18/h6-7,14H,1-2,4,8-13,17H2
InChIKeyACVVJLDYRCQRPF-UHFFFAOYSA-N
XLogP1.73
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)phenyl]prop-2-yn-1-amine
CID 79916751
3-[5-[(2-ethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 104691406
3-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 62777446
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-(methoxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 63973525
[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 63154784
2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79938951
3-[5-[(1,1-dioxothiazinan-2-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 116816689
(9aR)-2-benzyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 86333935
2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82858584

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)thiophen-2-yl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)thiophen-2-yl]prop-2-yn-1-amine (CID 79935633) is 3-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)thiophen-2-yl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)thiophen-2-yl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)thiophen-2-yl]prop-2-yn-1-amine is NCC#Cc1ccc(CN2CCN3CCCCC3C2)s1.
What is the InChIKey of 3-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)thiophen-2-yl]prop-2-yn-1-amine?
The InChIKey is ACVVJLDYRCQRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c17-8-3-5-15-6-7-16(20-15)13-18-10-11-19-9-2-1-4-14(19)12-18/h6-7,14H,1-2,4,8-13,17H2.
What are the key properties of 3-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)thiophen-2-yl]prop-2-yn-1-amine?
3-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)thiophen-2-yl]prop-2-yn-1-amine has a molecular weight of 289.45 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)thiophen-2-yl]prop-2-yn-1-amine is sourced from PubChem (CID 79935633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).