4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide

C29H35N3O3 — CID 158804832

IUPAC4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide
SMILESC#Cc1cnc(C(=O)Cc2ccc(C3(C(=O)N(C)C)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C29H35N3O3/c1-6-23-19-30-26(31-23)25(33)17-21-7-8-22(18-24(21)20-9-11-28(2,3)12-10-20)29(27(34)32(4)5)13-15-35-16-14-29/h1,7-9,18-19H,10-17H2,2-5H3,(H,30,31)
InChIKeyRDMPDMFHYXUBTK-UHFFFAOYSA-N
MW473.62 g/mol
LogP4.55
Rot. Bonds6

About 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide

4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide (PubChem CID 158804832) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide.

Molecular Properties

Compound Name4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide
PubChem CID158804832
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide
SMILESC#Cc1cnc(C(=O)Cc2ccc(C3(C(=O)N(C)C)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C29H35N3O3/c1-6-23-19-30-26(31-23)25(33)17-21-7-8-22(18-24(21)20-9-11-28(2,3)12-10-20)29(27(34)32(4)5)13-15-35-16-14-29/h1,7-9,18-19H,10-17H2,2-5H3,(H,30,31)
InChIKeyRDMPDMFHYXUBTK-UHFFFAOYSA-N
XLogP4.55
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide?
The IUPAC name of 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide (CID 158804832) is 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide.
What is the SMILES notation for 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide?
The canonical SMILES for 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide is C#Cc1cnc(C(=O)Cc2ccc(C3(C(=O)N(C)C)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide?
The InChIKey is RDMPDMFHYXUBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-6-23-19-30-26(31-23)25(33)17-21-7-8-22(18-24(21)20-9-11-28(2,3)12-10-20)29(27(34)32(4)5)13-15-35-16-14-29/h1,7-9,18-19H,10-17H2,2-5H3,(H,30,31).
What are the key properties of 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide?
4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide has a molecular weight of 473.62 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide is sourced from PubChem (CID 158804832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).