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

C23H22N4O3 — CID 59771280

IUPACN-[2-(cyclohexen-1-yl)-4-(2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
SMILESC#Cc1cnc(C(=O)Nc2ccc(C3CC(=O)NC(=O)C3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C23H22N4O3/c1-2-17-13-24-22(25-17)23(30)26-19-9-8-15(16-11-20(28)27-21(29)12-16)10-18(19)14-6-4-3-5-7-14/h1,6,8-10,13,16H,3-5,7,11-12H2,(H,24,25)(H,26,30)(H,27,28,29)
InChIKeyPLEBJBHFIPVFPL-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.12
Rot. Bonds4

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

N-[2-(cyclohexen-1-yl)-4-(2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (PubChem CID 59771280) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)-4-(2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)-4-(2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
PubChem CID59771280
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC NameN-[2-(cyclohexen-1-yl)-4-(2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
SMILESC#Cc1cnc(C(=O)Nc2ccc(C3CC(=O)NC(=O)C3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C23H22N4O3/c1-2-17-13-24-22(25-17)23(30)26-19-9-8-15(16-11-20(28)27-21(29)12-16)10-18(19)14-6-4-3-5-7-14/h1,6,8-10,13,16H,3-5,7,11-12H2,(H,24,25)(H,26,30)(H,27,28,29)
InChIKeyPLEBJBHFIPVFPL-UHFFFAOYSA-N
XLogP3.12
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.12
H-Bond Donors ≤ 53
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-(2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)-4-(2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (CID 59771280) is N-[2-(cyclohexen-1-yl)-4-(2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)-4-(2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)-4-(2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is C#Cc1cnc(C(=O)Nc2ccc(C3CC(=O)NC(=O)C3)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)-4-(2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The InChIKey is PLEBJBHFIPVFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-2-17-13-24-22(25-17)23(30)26-19-9-8-15(16-11-20(28)27-21(29)12-16)10-18(19)14-6-4-3-5-7-14/h1,6,8-10,13,16H,3-5,7,11-12H2,(H,24,25)(H,26,30)(H,27,28,29).
What are the key properties of N-[2-(cyclohexen-1-yl)-4-(2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
N-[2-(cyclohexen-1-yl)-4-(2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide has a molecular weight of 402.45 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)-4-(2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 59771280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).