(1S,8aS)-6-methylidene-1-(4-methyl-3-pyridinyl)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C14H19N3 — CID 144792556

IUPAC(1S,8aS)-6-methylidene-1-(4-methyl-3-pyridinyl)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESC=C1CC[C@H]2[C@H](c3cnccc3C)NCCN12
InChIInChI=1S/C14H19N3/c1-10-5-6-15-9-12(10)14-13-4-3-11(2)17(13)8-7-16-14/h5-6,9,13-14,16H,2-4,7-8H2,1H3/t13-,14-/m0/s1
InChIKeyMYUADMTXIUFQSC-KBPBESRZSA-N
MW229.33 g/mol
LogP2.01
Rot. Bonds1

About (1S,8aS)-6-methylidene-1-(4-methyl-3-pyridinyl)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(1S,8aS)-6-methylidene-1-(4-methyl-3-pyridinyl)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 144792556) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is (1S,8aS)-6-methylidene-1-(4-methyl-3-pyridinyl)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(1S,8aS)-6-methylidene-1-(4-methyl-3-pyridinyl)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID144792556
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name(1S,8aS)-6-methylidene-1-(4-methyl-3-pyridinyl)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESC=C1CC[C@H]2[C@H](c3cnccc3C)NCCN12
InChIInChI=1S/C14H19N3/c1-10-5-6-15-9-12(10)14-13-4-3-11(2)17(13)8-7-16-14/h5-6,9,13-14,16H,2-4,7-8H2,1H3/t13-,14-/m0/s1
InChIKeyMYUADMTXIUFQSC-KBPBESRZSA-N
XLogP2.01
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,8aS)-6-methylidene-1-(4-methyl-3-pyridinyl)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (1S,8aS)-6-methylidene-1-(4-methyl-3-pyridinyl)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 144792556) is (1S,8aS)-6-methylidene-1-(4-methyl-3-pyridinyl)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (1S,8aS)-6-methylidene-1-(4-methyl-3-pyridinyl)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (1S,8aS)-6-methylidene-1-(4-methyl-3-pyridinyl)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is C=C1CC[C@H]2[C@H](c3cnccc3C)NCCN12.
What is the InChIKey of (1S,8aS)-6-methylidene-1-(4-methyl-3-pyridinyl)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is MYUADMTXIUFQSC-KBPBESRZSA-N. The full InChI is InChI=1S/C14H19N3/c1-10-5-6-15-9-12(10)14-13-4-3-11(2)17(13)8-7-16-14/h5-6,9,13-14,16H,2-4,7-8H2,1H3/t13-,14-/m0/s1.
What are the key properties of (1S,8aS)-6-methylidene-1-(4-methyl-3-pyridinyl)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(1S,8aS)-6-methylidene-1-(4-methyl-3-pyridinyl)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 229.33 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-6-methylidene-1-(4-methyl-3-pyridinyl)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 144792556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).