(3S,9aR)-3-ethyl-2-(pyridin-4-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C16H25N3 — CID 97161241

IUPAC(3S,9aR)-3-ethyl-2-(pyridin-4-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCC[C@H]1CN2CCCC[C@@H]2CN1Cc1ccncc1
InChIInChI=1S/C16H25N3/c1-2-15-12-18-10-4-3-5-16(18)13-19(15)11-14-6-8-17-9-7-14/h6-9,15-16H,2-5,10-13H2,1H3/t15-,16+/m0/s1
InChIKeyZECYFNBJTFMRMD-JKSUJKDBSA-N
MW259.40 g/mol
LogP2.53
Rot. Bonds3

About (3S,9aR)-3-ethyl-2-(pyridin-4-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

(3S,9aR)-3-ethyl-2-(pyridin-4-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 97161241) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is (3S,9aR)-3-ethyl-2-(pyridin-4-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name(3S,9aR)-3-ethyl-2-(pyridin-4-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID97161241
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name(3S,9aR)-3-ethyl-2-(pyridin-4-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCC[C@H]1CN2CCCC[C@@H]2CN1Cc1ccncc1
InChIInChI=1S/C16H25N3/c1-2-15-12-18-10-4-3-5-16(18)13-19(15)11-14-6-8-17-9-7-14/h6-9,15-16H,2-5,10-13H2,1H3/t15-,16+/m0/s1
InChIKeyZECYFNBJTFMRMD-JKSUJKDBSA-N
XLogP2.53
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-2-(pyridin-4-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79926305
2-[(2,5-difluorophenyl)methyl]-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79918517
4-[[2-(chloromethyl)piperidin-1-yl]methyl]pyridine
CID 63386661
3-ethyl-2-[(2-methylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79310129
3-ethyl-2-[2-(furan-2-yl)ethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79926089
3-ethyl-2-[2-(3-methylphenyl)ethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79918721
2-(pyridin-4-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79006212
2-(pyridin-4-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79006299
2-[(2,5-difluorophenyl)methyl]-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939035
3-ethyl-2-(4-iodophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79926226
[4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]-2-pyridinyl]methanamine
CID 79930626
2-[2-(cyclopenten-1-yl)ethyl]-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 106172775

Frequently Asked Questions

What is the IUPAC name of (3S,9aR)-3-ethyl-2-(pyridin-4-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of (3S,9aR)-3-ethyl-2-(pyridin-4-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 97161241) is (3S,9aR)-3-ethyl-2-(pyridin-4-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for (3S,9aR)-3-ethyl-2-(pyridin-4-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for (3S,9aR)-3-ethyl-2-(pyridin-4-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is CC[C@H]1CN2CCCC[C@@H]2CN1Cc1ccncc1.
What is the InChIKey of (3S,9aR)-3-ethyl-2-(pyridin-4-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is ZECYFNBJTFMRMD-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H25N3/c1-2-15-12-18-10-4-3-5-16(18)13-19(15)11-14-6-8-17-9-7-14/h6-9,15-16H,2-5,10-13H2,1H3/t15-,16+/m0/s1.
What are the key properties of (3S,9aR)-3-ethyl-2-(pyridin-4-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
(3S,9aR)-3-ethyl-2-(pyridin-4-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 259.40 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9aR)-3-ethyl-2-(pyridin-4-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 97161241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).