2-[[4-[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]ethynyl]anilino]methyl]-3-hydroxypyran-4-one

C28H27N3O4 — CID 146552731

IUPAC2-[[4-[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]ethynyl]anilino]methyl]-3-hydroxypyran-4-one
SMILESO=C(c1ccc(C#Cc2ccc(NCc3occc(=O)c3O)cc2)cc1)N1CCN2CCCC2C1
InChIInChI=1S/C28H27N3O4/c32-25-13-17-35-26(27(25)33)18-29-23-11-7-21(8-12-23)4-3-20-5-9-22(10-6-20)28(34)31-16-15-30-14-1-2-24(30)19-31/h5-13,17,24,29,33H,1-2,14-16,18-19H2
InChIKeySCFSBYIXRXXNAX-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.28
Rot. Bonds4

About 2-[[4-[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]ethynyl]anilino]methyl]-3-hydroxypyran-4-one

2-[[4-[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]ethynyl]anilino]methyl]-3-hydroxypyran-4-one (PubChem CID 146552731) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is 2-[[4-[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]ethynyl]anilino]methyl]-3-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[4-[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]ethynyl]anilino]methyl]-3-hydroxypyran-4-one
PubChem CID146552731
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name2-[[4-[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]ethynyl]anilino]methyl]-3-hydroxypyran-4-one
SMILESO=C(c1ccc(C#Cc2ccc(NCc3occc(=O)c3O)cc2)cc1)N1CCN2CCCC2C1
InChIInChI=1S/C28H27N3O4/c32-25-13-17-35-26(27(25)33)18-29-23-11-7-21(8-12-23)4-3-20-5-9-22(10-6-20)28(34)31-16-15-30-14-1-2-24(30)19-31/h5-13,17,24,29,33H,1-2,14-16,18-19H2
InChIKeySCFSBYIXRXXNAX-UHFFFAOYSA-N
XLogP3.28
TPSA86.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]ethynyl]anilino]methyl]-3-hydroxypyran-4-one with MolForge

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Related Compounds

4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoic acid
CID 129142531
methyl 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoate
CID 145309968
3-hydroxy-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one
CID 146552729
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-(propylamino)phenyl]methanone
CID 79933698
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-hydrazinylphenyl)methanone
CID 79946058
[4-(aminomethyl)phenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 60947643
2-[4-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]phenyl]-N-methylacetamide
CID 126450765
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(5-methylfuran-3-yl)methanone
CID 127981809
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-fluoro-3-sulfanylphenyl)methanone
CID 107032360
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-3-methylphenyl)methanone
CID 54906207
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
CID 79915673
[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-[4-(pyridin-4-ylmethylamino)phenyl]methanone
CID 95132460

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]ethynyl]anilino]methyl]-3-hydroxypyran-4-one?
The IUPAC name of 2-[[4-[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]ethynyl]anilino]methyl]-3-hydroxypyran-4-one (CID 146552731) is 2-[[4-[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]ethynyl]anilino]methyl]-3-hydroxypyran-4-one.
What is the SMILES notation for 2-[[4-[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]ethynyl]anilino]methyl]-3-hydroxypyran-4-one?
The canonical SMILES for 2-[[4-[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]ethynyl]anilino]methyl]-3-hydroxypyran-4-one is O=C(c1ccc(C#Cc2ccc(NCc3occc(=O)c3O)cc2)cc1)N1CCN2CCCC2C1.
What is the InChIKey of 2-[[4-[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]ethynyl]anilino]methyl]-3-hydroxypyran-4-one?
The InChIKey is SCFSBYIXRXXNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c32-25-13-17-35-26(27(25)33)18-29-23-11-7-21(8-12-23)4-3-20-5-9-22(10-6-20)28(34)31-16-15-30-14-1-2-24(30)19-31/h5-13,17,24,29,33H,1-2,14-16,18-19H2.
What are the key properties of 2-[[4-[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]ethynyl]anilino]methyl]-3-hydroxypyran-4-one?
2-[[4-[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]ethynyl]anilino]methyl]-3-hydroxypyran-4-one has a molecular weight of 469.54 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]ethynyl]anilino]methyl]-3-hydroxypyran-4-one is sourced from PubChem (CID 146552731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).