(3S,8aS)-3-methyl-2-[(2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C18H26N2O — CID 92604028

IUPAC(3S,8aS)-3-methyl-2-[(2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESC=CCOc1ccccc1CN1C[C@@H]2CCCN2C[C@@H]1C
InChIInChI=1S/C18H26N2O/c1-3-11-21-18-9-5-4-7-16(18)13-20-14-17-8-6-10-19(17)12-15(20)2/h3-5,7,9,15,17H,1,6,8,10-14H2,2H3/t15-,17-/m0/s1
InChIKeyYWQQDDFQJRVCQO-RDJZCZTQSA-N
MW286.42 g/mol
LogP2.92
Rot. Bonds5

About (3S,8aS)-3-methyl-2-[(2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(3S,8aS)-3-methyl-2-[(2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 92604028) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is (3S,8aS)-3-methyl-2-[(2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(3S,8aS)-3-methyl-2-[(2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID92604028
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name(3S,8aS)-3-methyl-2-[(2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESC=CCOc1ccccc1CN1C[C@@H]2CCCN2C[C@@H]1C
InChIInChI=1S/C18H26N2O/c1-3-11-21-18-9-5-4-7-16(18)13-20-14-17-8-6-10-19(17)12-15(20)2/h3-5,7,9,15,17H,1,6,8,10-14H2,2H3/t15-,17-/m0/s1
InChIKeyYWQQDDFQJRVCQO-RDJZCZTQSA-N
XLogP2.92
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R)-2-[(2-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211253
(3R)-3-methyl-2-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211284
4-methoxy-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]aniline
CID 79941103
2-bromo-6-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenol
CID 82982960
[2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]phenyl]methanamine
CID 79924464
(3S,8aR)-2-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 97159575
(3S,8aR)-3-methyl-2-[(2,3,4-trimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95792133
2-methyl-6-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenol
CID 112553685
4-amino-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenol
CID 79940522
(3R,8aR)-2-[(2,5-difluorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 92603779
(3R,8aR)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 92603759
(3S)-2-[(2,6-difluorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211191

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-3-methyl-2-[(2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (3S,8aS)-3-methyl-2-[(2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 92604028) is (3S,8aS)-3-methyl-2-[(2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (3S,8aS)-3-methyl-2-[(2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (3S,8aS)-3-methyl-2-[(2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is C=CCOc1ccccc1CN1C[C@@H]2CCCN2C[C@@H]1C.
What is the InChIKey of (3S,8aS)-3-methyl-2-[(2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is YWQQDDFQJRVCQO-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H26N2O/c1-3-11-21-18-9-5-4-7-16(18)13-20-14-17-8-6-10-19(17)12-15(20)2/h3-5,7,9,15,17H,1,6,8,10-14H2,2H3/t15-,17-/m0/s1.
What are the key properties of (3S,8aS)-3-methyl-2-[(2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(3S,8aS)-3-methyl-2-[(2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 286.42 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-methyl-2-[(2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 92604028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).