ethyl 3-[[(1R)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate

C21H27N3O5 — CID 7589817

IUPACethyl 3-[[(1R)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCn2cccc2[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C21H27N3O5/c1-4-29-19(25)9-10-22-21(26)24-13-12-23-11-5-6-17(23)20(24)16-14-15(27-2)7-8-18(16)28-3/h5-8,11,14,20H,4,9-10,12-13H2,1-3H3,(H,22,26)/t20-/m1/s1
InChIKeyMZWIANFIUZRNPL-HXUWFJFHSA-N
MW401.46 g/mol
LogP2.57
Rot. Bonds7

About ethyl 3-[[(1R)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate

ethyl 3-[[(1R)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate (PubChem CID 7589817) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is ethyl 3-[[(1R)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(1R)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate
PubChem CID7589817
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Nameethyl 3-[[(1R)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCn2cccc2[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C21H27N3O5/c1-4-29-19(25)9-10-22-21(26)24-13-12-23-11-5-6-17(23)20(24)16-14-15(27-2)7-8-18(16)28-3/h5-8,11,14,20H,4,9-10,12-13H2,1-3H3,(H,22,26)/t20-/m1/s1
InChIKeyMZWIANFIUZRNPL-HXUWFJFHSA-N
XLogP2.57
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[[(1R)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate
CID 7589655
1-(2,5-dimethoxyphenyl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 18580577
ethyl 3-[[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate
CID 7589492
ethyl 3-[[(1S)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate
CID 7589706
ethyl 3-[[1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate
CID 43994582
1-(2,5-dimethoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 18580576
ethyl 3-[[(1R)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate
CID 7589619
N-(4-tert-butylphenyl)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 43994544
1-(2,4-dimethoxyphenyl)-N-(3,4-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 43994575
1-(2,5-dimethoxyphenyl)-N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 43994541
(1S)-N-benzyl-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136300
N-(3,4-dimethylphenyl)-1-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 3425391

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1R)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(1R)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate (CID 7589817) is ethyl 3-[[(1R)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(1R)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(1R)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)N1CCn2cccc2[C@H]1c1cc(OC)ccc1OC.
What is the InChIKey of ethyl 3-[[(1R)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate?
The InChIKey is MZWIANFIUZRNPL-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-4-29-19(25)9-10-22-21(26)24-13-12-23-11-5-6-17(23)20(24)16-14-15(27-2)7-8-18(16)28-3/h5-8,11,14,20H,4,9-10,12-13H2,1-3H3,(H,22,26)/t20-/m1/s1.
What are the key properties of ethyl 3-[[(1R)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate?
ethyl 3-[[(1R)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate has a molecular weight of 401.46 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1R)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 7589817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).