N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

C24H24N4O3 — CID 59771182

IUPACN-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
SMILESC#Cc1cnc(C(=O)Nc2ccc(C3CC(=O)N(C)C(=O)C3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C24H24N4O3/c1-3-18-14-25-23(26-18)24(31)27-20-10-9-16(11-19(20)15-7-5-4-6-8-15)17-12-21(29)28(2)22(30)13-17/h1,7,9-11,14,17H,4-6,8,12-13H2,2H3,(H,25,26)(H,27,31)
InChIKeyWHZGPINUDCCINR-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.46
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (PubChem CID 59771182) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
PubChem CID59771182
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC NameN-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
SMILESC#Cc1cnc(C(=O)Nc2ccc(C3CC(=O)N(C)C(=O)C3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C24H24N4O3/c1-3-18-14-25-23(26-18)24(31)27-20-10-9-16(11-19(20)15-7-5-4-6-8-15)17-12-21(29)28(2)22(30)13-17/h1,7,9-11,14,17H,4-6,8,12-13H2,2H3,(H,25,26)(H,27,31)
InChIKeyWHZGPINUDCCINR-UHFFFAOYSA-N
XLogP3.46
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (CID 59771182) is N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is C#Cc1cnc(C(=O)Nc2ccc(C3CC(=O)N(C)C(=O)C3)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The InChIKey is WHZGPINUDCCINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-3-18-14-25-23(26-18)24(31)27-20-10-9-16(11-19(20)15-7-5-4-6-8-15)17-12-21(29)28(2)22(30)13-17/h1,7,9-11,14,17H,4-6,8,12-13H2,2H3,(H,25,26)(H,27,31).
What are the key properties of N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 59771182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).