(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C18H25N5O — CID 97458398

IUPAC(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCn1ccnc1CN1CCN2C[C@H](OCc3cccnc3)C[C@H]2C1
InChIInChI=1S/C18H25N5O/c1-21-6-5-20-18(21)13-22-7-8-23-12-17(9-16(23)11-22)24-14-15-3-2-4-19-10-15/h2-6,10,16-17H,7-9,11-14H2,1H3/t16-,17+/m0/s1
InChIKeyJCPNKPRCKJXURB-DLBZAZTESA-N
MW327.43 g/mol
LogP1.29
Rot. Bonds5

About (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 97458398) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID97458398
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCn1ccnc1CN1CCN2C[C@H](OCc3cccnc3)C[C@H]2C1
InChIInChI=1S/C18H25N5O/c1-21-6-5-20-18(21)13-22-7-8-23-12-17(9-16(23)11-22)24-14-15-3-2-4-19-10-15/h2-6,10,16-17H,7-9,11-14H2,1H3/t16-,17+/m0/s1
InChIKeyJCPNKPRCKJXURB-DLBZAZTESA-N
XLogP1.29
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-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-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 97458398) is (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is Cn1ccnc1CN1CCN2C[C@H](OCc3cccnc3)C[C@H]2C1.
What is the InChIKey of (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is JCPNKPRCKJXURB-DLBZAZTESA-N. The full InChI is InChI=1S/C18H25N5O/c1-21-6-5-20-18(21)13-22-7-8-23-12-17(9-16(23)11-22)24-14-15-3-2-4-19-10-15/h2-6,10,16-17H,7-9,11-14H2,1H3/t16-,17+/m0/s1.
What are the key properties of (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 327.43 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 97458398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).