(3S,8aS)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C17H22N2O4 — CID 137339719

IUPAC(3S,8aS)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCOc1cc(CN2C[C@@H]3CCCN3C(=O)[C@@H]2C)cc2c1OCO2
InChIInChI=1S/C17H22N2O4/c1-11-17(20)19-5-3-4-13(19)9-18(11)8-12-6-14(21-2)16-15(7-12)22-10-23-16/h6-7,11,13H,3-5,8-10H2,1-2H3/t11-,13-/m0/s1
InChIKeyGBJGAFTWFQEXKS-AAEUAGOBSA-N
MW318.37 g/mol
LogP1.62
Rot. Bonds3

About (3S,8aS)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

(3S,8aS)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 137339719) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (3S,8aS)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3S,8aS)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID137339719
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(3S,8aS)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCOc1cc(CN2C[C@@H]3CCCN3C(=O)[C@@H]2C)cc2c1OCO2
InChIInChI=1S/C17H22N2O4/c1-11-17(20)19-5-3-4-13(19)9-18(11)8-12-6-14(21-2)16-15(7-12)22-10-23-16/h6-7,11,13H,3-5,8-10H2,1-2H3/t11-,13-/m0/s1
InChIKeyGBJGAFTWFQEXKS-AAEUAGOBSA-N
XLogP1.62
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,8aS)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one with MolForge

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Related Compounds

(1S,8aS)-1-cyclohexyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 124796425
1-cyclohexyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 3417803
(3R,8aR)-2-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137337487
(2S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methyl-1,4-oxazepane
CID 99930964
(3R,8aR)-3-methyl-2-[(2,4,5-trifluorophenyl)methyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137335293
(3S,8aS)-2-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137342357
(2S)-2-ethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,5-dihydropyrrole
CID 99938489
2-[(1S,5S)-9-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 164694212
2-[[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]oxymethyl]pyridine
CID 56904179
4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrimidine
CID 74246946
(2S,4S)-4-amino-N,N-diethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 56718210
1-[(4-chlorophenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazine
CID 1352847

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (3S,8aS)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 137339719) is (3S,8aS)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3S,8aS)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3S,8aS)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is COc1cc(CN2C[C@@H]3CCCN3C(=O)[C@@H]2C)cc2c1OCO2.
What is the InChIKey of (3S,8aS)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is GBJGAFTWFQEXKS-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11-17(20)19-5-3-4-13(19)9-18(11)8-12-6-14(21-2)16-15(7-12)22-10-23-16/h6-7,11,13H,3-5,8-10H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of (3S,8aS)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3S,8aS)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 318.37 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 137339719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).