(7R,8aS)-2-(pyridin-2-ylmethyl)-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C18H22N4O — CID 97458370

IUPAC(7R,8aS)-2-(pyridin-2-ylmethyl)-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESc1ccc(CN2CCN3C[C@H](Oc4cccnc4)C[C@H]3C2)nc1
InChIInChI=1S/C18H22N4O/c1-2-7-20-15(4-1)12-21-8-9-22-14-18(10-16(22)13-21)23-17-5-3-6-19-11-17/h1-7,11,16,18H,8-10,12-14H2/t16-,18+/m0/s1
InChIKeyPFHMFFQZPSSWMO-FUHWJXTLSA-N
MW310.40 g/mol
LogP1.81
Rot. Bonds4

About (7R,8aS)-2-(pyridin-2-ylmethyl)-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(7R,8aS)-2-(pyridin-2-ylmethyl)-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 97458370) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is (7R,8aS)-2-(pyridin-2-ylmethyl)-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(7R,8aS)-2-(pyridin-2-ylmethyl)-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID97458370
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name(7R,8aS)-2-(pyridin-2-ylmethyl)-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESc1ccc(CN2CCN3C[C@H](Oc4cccnc4)C[C@H]3C2)nc1
InChIInChI=1S/C18H22N4O/c1-2-7-20-15(4-1)12-21-8-9-22-14-18(10-16(22)13-21)23-17-5-3-6-19-11-17/h1-7,11,16,18H,8-10,12-14H2/t16-,18+/m0/s1
InChIKeyPFHMFFQZPSSWMO-FUHWJXTLSA-N
XLogP1.81
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (7R,8aS)-2-(pyridin-2-ylmethyl)-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-2-(pyridin-2-ylmethyl)-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (7R,8aS)-2-(pyridin-2-ylmethyl)-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 97458370) is (7R,8aS)-2-(pyridin-2-ylmethyl)-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (7R,8aS)-2-(pyridin-2-ylmethyl)-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (7R,8aS)-2-(pyridin-2-ylmethyl)-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is c1ccc(CN2CCN3C[C@H](Oc4cccnc4)C[C@H]3C2)nc1.
What is the InChIKey of (7R,8aS)-2-(pyridin-2-ylmethyl)-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is PFHMFFQZPSSWMO-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H22N4O/c1-2-7-20-15(4-1)12-21-8-9-22-14-18(10-16(22)13-21)23-17-5-3-6-19-11-17/h1-7,11,16,18H,8-10,12-14H2/t16-,18+/m0/s1.
What are the key properties of (7R,8aS)-2-(pyridin-2-ylmethyl)-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(7R,8aS)-2-(pyridin-2-ylmethyl)-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 310.40 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-2-(pyridin-2-ylmethyl)-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 97458370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).