(1S)-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium

C16H21N2O3+ — CID 2049383

IUPAC(1S)-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium
SMILESCOc1cc([C@@H]2[NH2+]CCn3cccc32)cc(OC)c1OC
InChIInChI=1S/C16H20N2O3/c1-19-13-9-11(10-14(20-2)16(13)21-3)15-12-5-4-7-18(12)8-6-17-15/h4-5,7,9-10,15,17H,6,8H2,1-3H3/p+1/t15-/m0/s1
InChIKeyLCMFCXIQZPMJCR-HNNXBMFYSA-O
MW289.36 g/mol
LogP1.18
Rot. Bonds4

About (1S)-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium

(1S)-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium (PubChem CID 2049383) has the molecular formula C16H21N2O3+ and a molecular weight of 289.36 g/mol. Its IUPAC name is (1S)-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium.

Molecular Properties

Compound Name(1S)-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium
PubChem CID2049383
Molecular FormulaC16H21N2O3+
Molecular Weight289.36 g/mol
Exact Mass289.15
IUPAC Name(1S)-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium
SMILESCOc1cc([C@@H]2[NH2+]CCn3cccc32)cc(OC)c1OC
InChIInChI=1S/C16H20N2O3/c1-19-13-9-11(10-14(20-2)16(13)21-3)15-12-5-4-7-18(12)8-6-17-15/h4-5,7,9-10,15,17H,6,8H2,1-3H3/p+1/t15-/m0/s1
InChIKeyLCMFCXIQZPMJCR-HNNXBMFYSA-O
XLogP1.18
TPSA49.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
CID 2049384
(1R)-1-phenyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium
CID 6939225
(1R)-1-(3,4-dichlorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium
CID 7446224
(1R)-2-benzyl-1-(3,4,5-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323839
1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
CID 2770920
4-[[1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]morpholine
CID 43994419
N-phenyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 16803453
N-(2-chlorophenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 4054507
(1S)-N-(3-chlorophenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 42546854
N-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 16813031
(1S)-N-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 42546920
N-(4-fluorophenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 3365228

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium?
The IUPAC name of (1S)-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium (CID 2049383) is (1S)-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium.
What is the SMILES notation for (1S)-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium?
The canonical SMILES for (1S)-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium is COc1cc([C@@H]2[NH2+]CCn3cccc32)cc(OC)c1OC.
What is the InChIKey of (1S)-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium?
The InChIKey is LCMFCXIQZPMJCR-HNNXBMFYSA-O. The full InChI is InChI=1S/C16H20N2O3/c1-19-13-9-11(10-14(20-2)16(13)21-3)15-12-5-4-7-18(12)8-6-17-15/h4-5,7,9-10,15,17H,6,8H2,1-3H3/p+1/t15-/m0/s1.
What are the key properties of (1S)-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium?
(1S)-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium has a molecular weight of 289.36 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium is sourced from PubChem (CID 2049383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).