(E)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one

C16H18N2O2 — CID 37450998

IUPAC(E)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCn3cccc3[C@@H]2C)o1
InChIInChI=1S/C16H18N2O2/c1-12-5-6-14(20-12)7-8-16(19)18-11-10-17-9-3-4-15(17)13(18)2/h3-9,13H,10-11H2,1-2H3/b8-7+/t13-/m0/s1
InChIKeyMXATVSGWQJZWJO-GWJCSSMESA-N
MW270.33 g/mol
LogP3.01
Rot. Bonds2

About (E)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one

(E)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one (PubChem CID 37450998) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is (E)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
PubChem CID37450998
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name(E)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCn3cccc3[C@@H]2C)o1
InChIInChI=1S/C16H18N2O2/c1-12-5-6-14(20-12)7-8-16(19)18-11-10-17-9-3-4-15(17)13(18)2/h3-9,13H,10-11H2,1-2H3/b8-7+/t13-/m0/s1
InChIKeyMXATVSGWQJZWJO-GWJCSSMESA-N
XLogP3.01
TPSA38.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 166197770
1-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 71897647
(E)-3-(4-fluorophenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]prop-2-en-1-one
CID 37451889
(E)-4,4-dimethyl-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pent-2-en-1-one
CID 95763372
N-methyl-4-[(E)-3-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxoprop-1-enyl]benzamide
CID 37446009
1,3-dimethyl-5-[(E)-3-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxoprop-1-enyl]pyrimidine-2,4-dione
CID 37447482
(E)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 7303051
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CID 99115950
(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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 79028986
(E)-1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 874177
(Z)-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one
CID 97449994

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one (CID 37450998) is (E)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCn3cccc3[C@@H]2C)o1.
What is the InChIKey of (E)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The InChIKey is MXATVSGWQJZWJO-GWJCSSMESA-N. The full InChI is InChI=1S/C16H18N2O2/c1-12-5-6-14(20-12)7-8-16(19)18-11-10-17-9-3-4-15(17)13(18)2/h3-9,13H,10-11H2,1-2H3/b8-7+/t13-/m0/s1.
What are the key properties of (E)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one?
(E)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one has a molecular weight of 270.33 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 37450998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).