2-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone

C28H34N4O2 — CID 157112702

IUPAC2-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
SMILESC#Cc1cnc(C(=O)Cc2ccc(C3CCN(C(=O)CN(C)C)CC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C28H34N4O2/c1-4-24-18-29-28(30-24)26(33)17-23-11-10-22(16-25(23)21-8-6-5-7-9-21)20-12-14-32(15-13-20)27(34)19-31(2)3/h1,8,10-11,16,18,20H,5-7,9,12-15,17,19H2,2-3H3,(H,29,30)
InChIKeyAHAPZIMOKUJAJY-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.04
Rot. Bonds7

About 2-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone

2-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (PubChem CID 157112702) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
PubChem CID157112702
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name2-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
SMILESC#Cc1cnc(C(=O)Cc2ccc(C3CCN(C(=O)CN(C)C)CC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C28H34N4O2/c1-4-24-18-29-28(30-24)26(33)17-23-11-10-22(16-25(23)21-8-6-5-7-9-21)20-12-14-32(15-13-20)27(34)19-31(2)3/h1,8,10-11,16,18,20H,5-7,9,12-15,17,19H2,2-3H3,(H,29,30)
InChIKeyAHAPZIMOKUJAJY-UHFFFAOYSA-N
XLogP4.04
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-((S)-2-amino-3-oxo-3-((S)-2-(4-phenyl-1H-imidazol-2-yl)piperidin-1-yl)propyl)-3,5-dimethylbenzamide
CID 10343492
(S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)-7-oxooctyl)piperidine-4-carboxamide
CID 16049824
(2S)-6-methyl-N-[(1S)-1-[5-(2-methyl-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 147833215
(3S,6S)-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione
CID 155140505
(S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)-7-oxononyl)piperidine-4-carboxamide
CID 25110599
L-Prolinamide, N-acetyl-I(2)-phenyl-D-phenylalanyl-N-[3-(1H-imidazol-4-yl)-2-propynyl]-
CID 44326854
1-methyl-N-((S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)piperidine-2-carboxamide
CID 44589485
(S)-2-(4-methylpiperazin-1-yl)-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)acetamide
CID 44589488
(S)-N-(1-(5-(biphenyl-4-yl)-1H-imidazol-2-yl)-7-oxooctyl)-1-methylpiperidine-4-carboxamide
CID 44589633
(S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)-7-oxodecyl)piperidine-4-carboxamide
CID 44589745
(S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)-7-oxoundecyl)piperidine-4-carboxamide
CID 44589746
(S)-N-(3-(1H-imidazol-5-yl)prop-2-ynyl)-1-((R)-2-amino-3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
CID 44326920

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?
The IUPAC name of 2-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (CID 157112702) is 2-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone is C#Cc1cnc(C(=O)Cc2ccc(C3CCN(C(=O)CN(C)C)CC3)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?
The InChIKey is AHAPZIMOKUJAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-4-24-18-29-28(30-24)26(33)17-23-11-10-22(16-25(23)21-8-6-5-7-9-21)20-12-14-32(15-13-20)27(34)19-31(2)3/h1,8,10-11,16,18,20H,5-7,9,12-15,17,19H2,2-3H3,(H,29,30).
What are the key properties of 2-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?
2-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone has a molecular weight of 458.61 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone is sourced from PubChem (CID 157112702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).