1-(5-acetylfuran-3-yl)-4,4-dimethylpent-1-yn-3-one;1-(5-acetyl-1H-pyrrol-3-yl)-4,4-dimethylpent-1-yn-3-one;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)furan-2-carboxamide;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)-1H-pyrrole-2-carboxamide

C62H66N6O10 — CID 158399394

IUPAC1-(5-acetylfuran-3-yl)-4,4-dimethylpent-1-yn-3-one;1-(5-acetyl-1H-pyrrol-3-yl)-4,4-dimethylpent-1-yn-3-one;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)furan-2-carboxamide;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1cc(C#CC(=O)C(C)(C)C)c[nH]1.CC(=O)c1cc(C#CC(=O)C(C)(C)C)co1.CC(C)(C)C(=O)C#Cc1c[nH]c(C(=O)Nc2ccc(N)cc2)c1.CC(C)(C)C(=O)C#Cc1coc(C(=O)Nc2ccc(N)cc2)c1
InChIInChI=1S/C18H19N3O2.C18H18N2O3.C13H15NO2.C13H14O3/c1-18(2,3)16(22)9-4-12-10-15(20-11-12)17(23)21-14-7-5-13(19)6-8-14;1-18(2,3)16(21)9-4-12-10-15(23-11-12)17(22)20-14-7-5-13(19)6-8-14;1-9(15)11-7-10(8-14-11)5-6-12(16)13(2,3)4;1-9(14)11-7-10(8-16-11)5-6-12(15)13(2,3)4/h5-8,10-11,20H,19H2,1-3H3,(H,21,23);5-8,10-11H,19H2,1-3H3,(H,20,22);7-8,14H,1-4H3;7-8H,1-4H3
InChIKeyGXXLGVSKQOIJDF-UHFFFAOYSA-N
MW1055.24 g/mol
LogP10.53
Rot. Bonds6

About 1-(5-acetylfuran-3-yl)-4,4-dimethylpent-1-yn-3-one;1-(5-acetyl-1H-pyrrol-3-yl)-4,4-dimethylpent-1-yn-3-one;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)furan-2-carboxamide;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)-1H-pyrrole-2-carboxamide

1-(5-acetylfuran-3-yl)-4,4-dimethylpent-1-yn-3-one;1-(5-acetyl-1H-pyrrol-3-yl)-4,4-dimethylpent-1-yn-3-one;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)furan-2-carboxamide;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)-1H-pyrrole-2-carboxamide (PubChem CID 158399394) has the molecular formula C62H66N6O10 and a molecular weight of 1055.24 g/mol. Its IUPAC name is 1-(5-acetylfuran-3-yl)-4,4-dimethylpent-1-yn-3-one;1-(5-acetyl-1H-pyrrol-3-yl)-4,4-dimethylpent-1-yn-3-one;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)furan-2-carboxamide;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-(5-acetylfuran-3-yl)-4,4-dimethylpent-1-yn-3-one;1-(5-acetyl-1H-pyrrol-3-yl)-4,4-dimethylpent-1-yn-3-one;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)furan-2-carboxamide;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)-1H-pyrrole-2-carboxamide
PubChem CID158399394
Molecular FormulaC62H66N6O10
Molecular Weight1055.24 g/mol
Exact Mass1054.48
IUPAC Name1-(5-acetylfuran-3-yl)-4,4-dimethylpent-1-yn-3-one;1-(5-acetyl-1H-pyrrol-3-yl)-4,4-dimethylpent-1-yn-3-one;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)furan-2-carboxamide;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1cc(C#CC(=O)C(C)(C)C)c[nH]1.CC(=O)c1cc(C#CC(=O)C(C)(C)C)co1.CC(C)(C)C(=O)C#Cc1c[nH]c(C(=O)Nc2ccc(N)cc2)c1.CC(C)(C)C(=O)C#Cc1coc(C(=O)Nc2ccc(N)cc2)c1
InChIInChI=1S/C18H19N3O2.C18H18N2O3.C13H15NO2.C13H14O3/c1-18(2,3)16(22)9-4-12-10-15(20-11-12)17(23)21-14-7-5-13(19)6-8-14;1-18(2,3)16(21)9-4-12-10-15(23-11-12)17(22)20-14-7-5-13(19)6-8-14;1-9(15)11-7-10(8-14-11)5-6-12(16)13(2,3)4;1-9(14)11-7-10(8-16-11)5-6-12(15)13(2,3)4/h5-8,10-11,20H,19H2,1-3H3,(H,21,23);5-8,10-11H,19H2,1-3H3,(H,20,22);7-8,14H,1-4H3;7-8H,1-4H3
InChIKeyGXXLGVSKQOIJDF-UHFFFAOYSA-N
XLogP10.53
TPSA270.52 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001055.24
LogP ≤ 510.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(5-acetylfuran-3-yl)-4,4-dimethylpent-1-yn-3-one;1-(5-acetyl-1H-pyrrol-3-yl)-4,4-dimethylpent-1-yn-3-one;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)furan-2-carboxamide;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)-1H-pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-acetylfuran-3-yl)-4,4-dimethylpent-1-yn-3-one;1-(5-acetyl-1H-pyrrol-3-yl)-4,4-dimethylpent-1-yn-3-one;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)furan-2-carboxamide;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 1-(5-acetylfuran-3-yl)-4,4-dimethylpent-1-yn-3-one;1-(5-acetyl-1H-pyrrol-3-yl)-4,4-dimethylpent-1-yn-3-one;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)furan-2-carboxamide;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)-1H-pyrrole-2-carboxamide (CID 158399394) is 1-(5-acetylfuran-3-yl)-4,4-dimethylpent-1-yn-3-one;1-(5-acetyl-1H-pyrrol-3-yl)-4,4-dimethylpent-1-yn-3-one;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)furan-2-carboxamide;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 1-(5-acetylfuran-3-yl)-4,4-dimethylpent-1-yn-3-one;1-(5-acetyl-1H-pyrrol-3-yl)-4,4-dimethylpent-1-yn-3-one;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)furan-2-carboxamide;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 1-(5-acetylfuran-3-yl)-4,4-dimethylpent-1-yn-3-one;1-(5-acetyl-1H-pyrrol-3-yl)-4,4-dimethylpent-1-yn-3-one;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)furan-2-carboxamide;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)-1H-pyrrole-2-carboxamide is CC(=O)c1cc(C#CC(=O)C(C)(C)C)c[nH]1.CC(=O)c1cc(C#CC(=O)C(C)(C)C)co1.CC(C)(C)C(=O)C#Cc1c[nH]c(C(=O)Nc2ccc(N)cc2)c1.CC(C)(C)C(=O)C#Cc1coc(C(=O)Nc2ccc(N)cc2)c1.
What is the InChIKey of 1-(5-acetylfuran-3-yl)-4,4-dimethylpent-1-yn-3-one;1-(5-acetyl-1H-pyrrol-3-yl)-4,4-dimethylpent-1-yn-3-one;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)furan-2-carboxamide;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)-1H-pyrrole-2-carboxamide?
The InChIKey is GXXLGVSKQOIJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2.C18H18N2O3.C13H15NO2.C13H14O3/c1-18(2,3)16(22)9-4-12-10-15(20-11-12)17(23)21-14-7-5-13(19)6-8-14;1-18(2,3)16(21)9-4-12-10-15(23-11-12)17(22)20-14-7-5-13(19)6-8-14;1-9(15)11-7-10(8-14-11)5-6-12(16)13(2,3)4;1-9(14)11-7-10(8-16-11)5-6-12(15)13(2,3)4/h5-8,10-11,20H,19H2,1-3H3,(H,21,23);5-8,10-11H,19H2,1-3H3,(H,20,22);7-8,14H,1-4H3;7-8H,1-4H3.
What are the key properties of 1-(5-acetylfuran-3-yl)-4,4-dimethylpent-1-yn-3-one;1-(5-acetyl-1H-pyrrol-3-yl)-4,4-dimethylpent-1-yn-3-one;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)furan-2-carboxamide;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)-1H-pyrrole-2-carboxamide?
1-(5-acetylfuran-3-yl)-4,4-dimethylpent-1-yn-3-one;1-(5-acetyl-1H-pyrrol-3-yl)-4,4-dimethylpent-1-yn-3-one;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)furan-2-carboxamide;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)-1H-pyrrole-2-carboxamide has a molecular weight of 1055.24 g/mol, XLogP of 10.53, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetylfuran-3-yl)-4,4-dimethylpent-1-yn-3-one;1-(5-acetyl-1H-pyrrol-3-yl)-4,4-dimethylpent-1-yn-3-one;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)furan-2-carboxamide;N-(4-aminophenyl)-4-(4,4-dimethyl-3-oxopent-1-ynyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 158399394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).