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)-1H-pyrrole-2-carboxamide;4-(4,4-dimethyl-3-oxopent-1-ynyl)-N-(4-methylphenyl)furan-2-carboxamide

C63H67N5O10 — CID 157275840

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)-1H-pyrrole-2-carboxamide;4-(4,4-dimethyl-3-oxopent-1-ynyl)-N-(4-methylphenyl)furan-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.Cc1ccc(NC(=O)c2cc(C#CC(=O)C(C)(C)C)co2)cc1
InChIInChI=1S/C19H19NO3.C18H19N3O2.C13H15NO2.C13H14O3/c1-13-5-8-15(9-6-13)20-18(22)16-11-14(12-23-16)7-10-17(21)19(2,3)4;1-18(2,3)16(22)9-4-12-10-15(20-11-12)17(23)21-14-7-5-13(19)6-8-14;1-9(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/h5-6,8-9,11-12H,1-4H3,(H,20,22);5-8,10-11,20H,19H2,1-3H3,(H,21,23);7-8,14H,1-4H3;7-8H,1-4H3
InChIKeyAZBXVPWRSDDYOP-UHFFFAOYSA-N
MW1054.25 g/mol
LogP11.26
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)-1H-pyrrole-2-carboxamide;4-(4,4-dimethyl-3-oxopent-1-ynyl)-N-(4-methylphenyl)furan-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)-1H-pyrrole-2-carboxamide;4-(4,4-dimethyl-3-oxopent-1-ynyl)-N-(4-methylphenyl)furan-2-carboxamide (PubChem CID 157275840) has the molecular formula C63H67N5O10 and a molecular weight of 1054.25 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)-1H-pyrrole-2-carboxamide;4-(4,4-dimethyl-3-oxopent-1-ynyl)-N-(4-methylphenyl)furan-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)-1H-pyrrole-2-carboxamide;4-(4,4-dimethyl-3-oxopent-1-ynyl)-N-(4-methylphenyl)furan-2-carboxamide
PubChem CID157275840
Molecular FormulaC63H67N5O10
Molecular Weight1054.25 g/mol
Exact Mass1053.49
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)-1H-pyrrole-2-carboxamide;4-(4,4-dimethyl-3-oxopent-1-ynyl)-N-(4-methylphenyl)furan-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.Cc1ccc(NC(=O)c2cc(C#CC(=O)C(C)(C)C)co2)cc1
InChIInChI=1S/C19H19NO3.C18H19N3O2.C13H15NO2.C13H14O3/c1-13-5-8-15(9-6-13)20-18(22)16-11-14(12-23-16)7-10-17(21)19(2,3)4;1-18(2,3)16(22)9-4-12-10-15(20-11-12)17(23)21-14-7-5-13(19)6-8-14;1-9(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/h5-6,8-9,11-12H,1-4H3,(H,20,22);5-8,10-11,20H,19H2,1-3H3,(H,21,23);7-8,14H,1-4H3;7-8H,1-4H3
InChIKeyAZBXVPWRSDDYOP-UHFFFAOYSA-N
XLogP11.26
TPSA244.50 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001054.25
LogP ≤ 511.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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)-1H-pyrrole-2-carboxamide;4-(4,4-dimethyl-3-oxopent-1-ynyl)-N-(4-methylphenyl)furan-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)-1H-pyrrole-2-carboxamide;4-(4,4-dimethyl-3-oxopent-1-ynyl)-N-(4-methylphenyl)furan-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)-1H-pyrrole-2-carboxamide;4-(4,4-dimethyl-3-oxopent-1-ynyl)-N-(4-methylphenyl)furan-2-carboxamide (CID 157275840) 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)-1H-pyrrole-2-carboxamide;4-(4,4-dimethyl-3-oxopent-1-ynyl)-N-(4-methylphenyl)furan-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)-1H-pyrrole-2-carboxamide;4-(4,4-dimethyl-3-oxopent-1-ynyl)-N-(4-methylphenyl)furan-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)-1H-pyrrole-2-carboxamide;4-(4,4-dimethyl-3-oxopent-1-ynyl)-N-(4-methylphenyl)furan-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.Cc1ccc(NC(=O)c2cc(C#CC(=O)C(C)(C)C)co2)cc1.
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)-1H-pyrrole-2-carboxamide;4-(4,4-dimethyl-3-oxopent-1-ynyl)-N-(4-methylphenyl)furan-2-carboxamide?
The InChIKey is AZBXVPWRSDDYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3.C18H19N3O2.C13H15NO2.C13H14O3/c1-13-5-8-15(9-6-13)20-18(22)16-11-14(12-23-16)7-10-17(21)19(2,3)4;1-18(2,3)16(22)9-4-12-10-15(20-11-12)17(23)21-14-7-5-13(19)6-8-14;1-9(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/h5-6,8-9,11-12H,1-4H3,(H,20,22);5-8,10-11,20H,19H2,1-3H3,(H,21,23);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)-1H-pyrrole-2-carboxamide;4-(4,4-dimethyl-3-oxopent-1-ynyl)-N-(4-methylphenyl)furan-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)-1H-pyrrole-2-carboxamide;4-(4,4-dimethyl-3-oxopent-1-ynyl)-N-(4-methylphenyl)furan-2-carboxamide has a molecular weight of 1054.25 g/mol, XLogP of 11.26, 6 rotatable bonds, 5 hydrogen bond donors, and 11 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)-1H-pyrrole-2-carboxamide;4-(4,4-dimethyl-3-oxopent-1-ynyl)-N-(4-methylphenyl)furan-2-carboxamide is sourced from PubChem (CID 157275840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).