methyl 3-phenyl-2-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carbonyl]amino]propanoate

C27H32N4O4 — CID 44761695

IUPACmethyl 3-phenyl-2-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carbonyl]amino]propanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)C1CC=CCC1C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C27H32N4O4/c1-35-27(34)23(19-20-9-3-2-4-10-20)29-25(32)21-11-5-6-12-22(21)26(33)31-17-15-30(16-18-31)24-13-7-8-14-28-24/h2-10,13-14,21-23H,11-12,15-19H2,1H3,(H,29,32)
InChIKeyKBTKZEFJAWLKLA-UHFFFAOYSA-N
MW476.58 g/mol
LogP2.21
Rot. Bonds7

About methyl 3-phenyl-2-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carbonyl]amino]propanoate

methyl 3-phenyl-2-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carbonyl]amino]propanoate (PubChem CID 44761695) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is methyl 3-phenyl-2-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-phenyl-2-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carbonyl]amino]propanoate
PubChem CID44761695
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Namemethyl 3-phenyl-2-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carbonyl]amino]propanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)C1CC=CCC1C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C27H32N4O4/c1-35-27(34)23(19-20-9-3-2-4-10-20)29-25(32)21-11-5-6-12-22(21)26(33)31-17-15-30(16-18-31)24-13-7-8-14-28-24/h2-10,13-14,21-23H,11-12,15-19H2,1H3,(H,29,32)
InChIKeyKBTKZEFJAWLKLA-UHFFFAOYSA-N
XLogP2.21
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-phenyl-2-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carbonyl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-3-phenyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]propanoate
CID 8620452
N-cyclohexyl-6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxamide
CID 44761689
2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60791265
N-[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]cyclopropanecarboxamide
CID 53161589
(2S)-3-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]propanoic acid
CID 119366582
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxamide
CID 70032001
N-(pyridin-4-ylmethyl)-2-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109137199
N-(1-phenylethyl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 108988786
1-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
CID 11798547
N-(1,2-diphenylethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 17412124
methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
CID 3268160
(2R)-N-[(2R)-7-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)heptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 126498192

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyl-2-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-phenyl-2-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carbonyl]amino]propanoate (CID 44761695) is methyl 3-phenyl-2-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-phenyl-2-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-phenyl-2-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carbonyl]amino]propanoate is COC(=O)C(Cc1ccccc1)NC(=O)C1CC=CCC1C(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of methyl 3-phenyl-2-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carbonyl]amino]propanoate?
The InChIKey is KBTKZEFJAWLKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-35-27(34)23(19-20-9-3-2-4-10-20)29-25(32)21-11-5-6-12-22(21)26(33)31-17-15-30(16-18-31)24-13-7-8-14-28-24/h2-10,13-14,21-23H,11-12,15-19H2,1H3,(H,29,32).
What are the key properties of methyl 3-phenyl-2-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carbonyl]amino]propanoate?
methyl 3-phenyl-2-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carbonyl]amino]propanoate has a molecular weight of 476.58 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-2-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carbonyl]amino]propanoate is sourced from PubChem (CID 44761695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).