[(7S,8aR)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrrolidin-1-ylmethanone

C18H26N4O2 — CID 97377973

IUPAC[(7S,8aR)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CCN2C[C@@H](OCc3cccnc3)C[C@@H]2C1
InChIInChI=1S/C18H26N4O2/c23-18(20-6-1-2-7-20)22-9-8-21-13-17(10-16(21)12-22)24-14-15-4-3-5-19-11-15/h3-5,11,16-17H,1-2,6-10,12-14H2/t16-,17+/m1/s1
InChIKeyCQNHOIKUOVSLAZ-SJORKVTESA-N
MW330.43 g/mol
LogP1.57
Rot. Bonds3

About [(7S,8aR)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrrolidin-1-ylmethanone

[(7S,8aR)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 97377973) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is [(7S,8aR)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(7S,8aR)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID97377973
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name[(7S,8aR)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CCN2C[C@@H](OCc3cccnc3)C[C@@H]2C1
InChIInChI=1S/C18H26N4O2/c23-18(20-6-1-2-7-20)22-9-8-21-13-17(10-16(21)12-22)24-14-15-4-3-5-19-11-15/h3-5,11,16-17H,1-2,6-10,12-14H2/t16-,17+/m1/s1
InChIKeyCQNHOIKUOVSLAZ-SJORKVTESA-N
XLogP1.57
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(7S,8aR)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

N,N-dimethyl-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 131653141
[(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 127022875
[(7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone
CID 97458424
2-[(5-methylfuran-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155845669
[(7R,8aS)-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone
CID 97386250
[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]-(2-pyrrolidin-1-ylphenyl)methanone
CID 96582328
[(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrrolidin-1-ylmethanone
CID 97365990
2-(pyridin-3-ylmethoxy)piperidine-1-carboxylic acid
CID 159765233
2-phenylsulfanyl-1-[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
CID 96580928
2-phenylsulfanyl-1-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
CID 96580927
3-[[(3S)-1-(2,2,6,6-tetramethylpiperidin-4-yl)piperidin-3-yl]oxymethyl]pyridine
CID 95228930
(2-morpholin-4-ylphenyl)-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 131916218

Frequently Asked Questions

What is the IUPAC name of [(7S,8aR)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(7S,8aR)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrrolidin-1-ylmethanone (CID 97377973) is [(7S,8aR)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(7S,8aR)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(7S,8aR)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrrolidin-1-ylmethanone is O=C(N1CCCC1)N1CCN2C[C@@H](OCc3cccnc3)C[C@@H]2C1.
What is the InChIKey of [(7S,8aR)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is CQNHOIKUOVSLAZ-SJORKVTESA-N. The full InChI is InChI=1S/C18H26N4O2/c23-18(20-6-1-2-7-20)22-9-8-21-13-17(10-16(21)12-22)24-14-15-4-3-5-19-11-15/h3-5,11,16-17H,1-2,6-10,12-14H2/t16-,17+/m1/s1.
What are the key properties of [(7S,8aR)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrrolidin-1-ylmethanone?
[(7S,8aR)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 330.43 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8aR)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 97377973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).