(3S,7R)-2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol

C22H31N3O2 — CID 110211401

IUPAC(3S,7R)-2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
SMILESCOc1ccccc1-n1c(C)cc(CN2CC3C[C@@H](O)CN3C[C@@H]2C)c1C
InChIInChI=1S/C22H31N3O2/c1-15-9-18(17(3)25(15)21-7-5-6-8-22(21)27-4)12-23-13-19-10-20(26)14-24(19)11-16(23)2/h5-9,16,19-20,26H,10-14H2,1-4H3/t16-,19?,20+/m0/s1
InChIKeyQDJHKJHJZRIVIJ-OOFVQCGSSA-N
MW369.51 g/mol
LogP2.74
Rot. Bonds4

About (3S,7R)-2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol

(3S,7R)-2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol (PubChem CID 110211401) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is (3S,7R)-2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol.

Molecular Properties

Compound Name(3S,7R)-2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
PubChem CID110211401
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name(3S,7R)-2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
SMILESCOc1ccccc1-n1c(C)cc(CN2CC3C[C@@H](O)CN3C[C@@H]2C)c1C
InChIInChI=1S/C22H31N3O2/c1-15-9-18(17(3)25(15)21-7-5-6-8-22(21)27-4)12-23-13-19-10-20(26)14-24(19)11-16(23)2/h5-9,16,19-20,26H,10-14H2,1-4H3/t16-,19?,20+/m0/s1
InChIKeyQDJHKJHJZRIVIJ-OOFVQCGSSA-N
XLogP2.74
TPSA40.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze (3S,7R)-2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol with MolForge

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Related Compounds

(3R,7R)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 46953029
(3S,7R,8aR)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 92600767
(3S,7R,8aR)-2-[(2-fluorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 95856971
[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanol
CID 39247985
(3R,7R,8aS)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 92593895
(3S,7R)-2-[[1-[2-(2-methoxyphenoxy)ethyl]pyrrol-2-yl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 110211388
(3S,7R)-3-methyl-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 110225830
(3R,7R,8aS)-2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 95857089
(3R)-2-[(2-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211253
1-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-methylmethanamine
CID 50850667
(3R,7R,8aS)-2-[(3-chlorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 95857054
(3R,7R,8aS)-3-methyl-2-[(5-methylfuran-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 95857033

Frequently Asked Questions

What is the IUPAC name of (3S,7R)-2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The IUPAC name of (3S,7R)-2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol (CID 110211401) is (3S,7R)-2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol.
What is the SMILES notation for (3S,7R)-2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The canonical SMILES for (3S,7R)-2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol is COc1ccccc1-n1c(C)cc(CN2CC3C[C@@H](O)CN3C[C@@H]2C)c1C.
What is the InChIKey of (3S,7R)-2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The InChIKey is QDJHKJHJZRIVIJ-OOFVQCGSSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-15-9-18(17(3)25(15)21-7-5-6-8-22(21)27-4)12-23-13-19-10-20(26)14-24(19)11-16(23)2/h5-9,16,19-20,26H,10-14H2,1-4H3/t16-,19?,20+/m0/s1.
What are the key properties of (3S,7R)-2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
(3S,7R)-2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol has a molecular weight of 369.51 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol is sourced from PubChem (CID 110211401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).