1-[(7R,8aS)-7-(2-pyrrolidin-1-ylethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone

C20H30N4O2 — CID 97458369

IUPAC1-[(7R,8aS)-7-(2-pyrrolidin-1-ylethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone
SMILESO=C(Cc1ccccn1)N1CCN2C[C@H](OCCN3CCCC3)C[C@H]2C1
InChIInChI=1S/C20H30N4O2/c25-20(13-17-5-1-2-6-21-17)24-10-9-23-16-19(14-18(23)15-24)26-12-11-22-7-3-4-8-22/h1-2,5-6,18-19H,3-4,7-16H2/t18-,19+/m0/s1
InChIKeyJUNMYJZFEBACAC-RBUKOAKNSA-N
MW358.49 g/mol
LogP1.02
Rot. Bonds6

About 1-[(7R,8aS)-7-(2-pyrrolidin-1-ylethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone

1-[(7R,8aS)-7-(2-pyrrolidin-1-ylethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone (PubChem CID 97458369) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-[(7R,8aS)-7-(2-pyrrolidin-1-ylethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[(7R,8aS)-7-(2-pyrrolidin-1-ylethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone
PubChem CID97458369
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name1-[(7R,8aS)-7-(2-pyrrolidin-1-ylethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone
SMILESO=C(Cc1ccccn1)N1CCN2C[C@H](OCCN3CCCC3)C[C@H]2C1
InChIInChI=1S/C20H30N4O2/c25-20(13-17-5-1-2-6-21-17)24-10-9-23-16-19(14-18(23)15-24)26-12-11-22-7-3-4-8-22/h1-2,5-6,18-19H,3-4,7-16H2/t18-,19+/m0/s1
InChIKeyJUNMYJZFEBACAC-RBUKOAKNSA-N
XLogP1.02
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(7R,8aS)-7-(2-pyrrolidin-1-ylethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone with MolForge

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Related Compounds

1-[4-(2-Cyclohexyloxyacetyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 53583435
(4aR,7aS)-6-(oxan-4-yl)-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775040
(4aR,7aS)-6-propan-2-yl-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775041
(4aR,7aS)-4-(cyclopropylmethyl)-6-(pyridine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775236
1-[4-[2-(Cyclopropylmethoxy)acetyl]piperazin-1-yl]-2-pyridin-2-ylethanone
CID 56801222
[(3aR,7aR)-5-(pyridin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone
CID 97362850
[(3aR,6S,7aR)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone
CID 97365107
[(2S,3aS,7aS)-6-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(1,2-oxazolidin-2-yl)methanone
CID 97366850
[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methyl-2-pyridinyl)methanone
CID 97377381
[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone
CID 97377382
2-[(4aR,7aS)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine
CID 97377396
[(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-4-ylmethanone
CID 97377478

Frequently Asked Questions

What is the IUPAC name of 1-[(7R,8aS)-7-(2-pyrrolidin-1-ylethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[(7R,8aS)-7-(2-pyrrolidin-1-ylethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone (CID 97458369) is 1-[(7R,8aS)-7-(2-pyrrolidin-1-ylethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[(7R,8aS)-7-(2-pyrrolidin-1-ylethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[(7R,8aS)-7-(2-pyrrolidin-1-ylethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone is O=C(Cc1ccccn1)N1CCN2C[C@H](OCCN3CCCC3)C[C@H]2C1.
What is the InChIKey of 1-[(7R,8aS)-7-(2-pyrrolidin-1-ylethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone?
The InChIKey is JUNMYJZFEBACAC-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H30N4O2/c25-20(13-17-5-1-2-6-21-17)24-10-9-23-16-19(14-18(23)15-24)26-12-11-22-7-3-4-8-22/h1-2,5-6,18-19H,3-4,7-16H2/t18-,19+/m0/s1.
What are the key properties of 1-[(7R,8aS)-7-(2-pyrrolidin-1-ylethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone?
1-[(7R,8aS)-7-(2-pyrrolidin-1-ylethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone has a molecular weight of 358.49 g/mol, XLogP of 1.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R,8aS)-7-(2-pyrrolidin-1-ylethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 97458369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).