(Z)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one

C25H26N2O4 — CID 94045565

IUPAC(Z)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(OC)cc1/C=C\C(=O)N1CCn2cccc2[C@@H]1c1ccccc1
InChIInChI=1S/C25H26N2O4/c1-29-21-17-23(31-3)22(30-2)16-19(21)11-12-24(28)27-15-14-26-13-7-10-20(26)25(27)18-8-5-4-6-9-18/h4-13,16-17,25H,14-15H2,1-3H3/b12-11-/t25-/m0/s1
InChIKeyNNXQBLLHOAESJT-MQCQLYSJSA-N
MW418.49 g/mol
LogP4.16
Rot. Bonds6

About (Z)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one

(Z)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 94045565) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is (Z)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID94045565
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name(Z)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(OC)cc1/C=C\C(=O)N1CCn2cccc2[C@@H]1c1ccccc1
InChIInChI=1S/C25H26N2O4/c1-29-21-17-23(31-3)22(30-2)16-19(21)11-12-24(28)27-15-14-26-13-7-10-20(26)25(27)18-8-5-4-6-9-18/h4-13,16-17,25H,14-15H2,1-3H3/b12-11-/t25-/m0/s1
InChIKeyNNXQBLLHOAESJT-MQCQLYSJSA-N
XLogP4.16
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-phenylprop-2-en-1-one
CID 4283430
2-(2-methoxy-4-prop-2-enylphenoxy)-1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanone
CID 55557465
1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one
CID 110647019
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one
CID 55599359
1-(3,4-dimethoxyphenyl)-4-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrrolidin-2-one
CID 55579263
3-(3-methylphenyl)-1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one
CID 134054526
(1S)-N-benzyl-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7387592
N-phenyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 16803453
[1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-methoxyphenyl)methanone
CID 24859702
1-[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-phenylmethoxyethanone
CID 3400445
N,1-bis(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 18580564
(1R)-N-(2,5-dimethoxyphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136160

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 94045565) is (Z)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(OC)c(OC)cc1/C=C\C(=O)N1CCn2cccc2[C@@H]1c1ccccc1.
What is the InChIKey of (Z)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is NNXQBLLHOAESJT-MQCQLYSJSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-29-21-17-23(31-3)22(30-2)16-19(21)11-12-24(28)27-15-14-26-13-7-10-20(26)25(27)18-8-5-4-6-9-18/h4-13,16-17,25H,14-15H2,1-3H3/b12-11-/t25-/m0/s1.
What are the key properties of (Z)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
(Z)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 418.49 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 94045565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).