4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)-4-[4-[2-[4-[4-hydroxy-4-[2-oxo-2-[2-(5-pyridin-3-ylpentoxycarbonyl)piperidin-1-yl]acetyl]cyclohexyl]-2-[3-(4-methoxyphenyl)propoxycarbonyl]piperidin-1-yl]-2-oxoacetyl]cyclohexyl]piperidine-2-carboxylate

C73H98N4O15 — CID 146518901

IUPAC4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)-4-[4-[2-[4-[4-hydroxy-4-[2-oxo-2-[2-(5-pyridin-3-ylpentoxycarbonyl)piperidin-1-yl]acetyl]cyclohexyl]-2-[3-(4-methoxyphenyl)propoxycarbonyl]piperidin-1-yl]-2-oxoacetyl]cyclohexyl]piperidine-2-carboxylate
SMILESCOc1ccc(CCCCOC(=O)C2CC(C3CCC(C(=O)C(=O)N4CCC(C5CCC(O)(C(=O)C(=O)N6CCCCC6C(=O)OCCCCCc6cccnc6)CC5)CC4C(=O)OCCCc4ccc(OC)cc4)CC3)CCN2C(=O)C(=O)C2CCCCC2)cc1
InChIInChI=1S/C73H98N4O15/c1-88-59-30-22-50(23-31-59)15-9-12-45-91-71(85)62-47-57(36-42-76(62)67(81)64(78)55-19-6-3-7-20-55)53-26-28-56(29-27-53)65(79)68(82)77-43-37-58(48-63(77)72(86)92-46-14-18-51-24-32-60(89-2)33-25-51)54-34-38-73(87,39-35-54)66(80)69(83)75-41-10-8-21-61(75)70(84)90-44-11-4-5-16-52-17-13-40-74-49-52/h13,17,22-25,30-33,40,49,53-58,61-63,87H,3-12,14-16,18-21,26-29,34-39,41-48H2,1-2H3
InChIKeyQOWABWMZHICYLI-UHFFFAOYSA-N
MW1271.60 g/mol
LogP9.71
Rot. Bonds28

About 4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)-4-[4-[2-[4-[4-hydroxy-4-[2-oxo-2-[2-(5-pyridin-3-ylpentoxycarbonyl)piperidin-1-yl]acetyl]cyclohexyl]-2-[3-(4-methoxyphenyl)propoxycarbonyl]piperidin-1-yl]-2-oxoacetyl]cyclohexyl]piperidine-2-carboxylate

4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)-4-[4-[2-[4-[4-hydroxy-4-[2-oxo-2-[2-(5-pyridin-3-ylpentoxycarbonyl)piperidin-1-yl]acetyl]cyclohexyl]-2-[3-(4-methoxyphenyl)propoxycarbonyl]piperidin-1-yl]-2-oxoacetyl]cyclohexyl]piperidine-2-carboxylate (PubChem CID 146518901) has the molecular formula C73H98N4O15 and a molecular weight of 1271.60 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)-4-[4-[2-[4-[4-hydroxy-4-[2-oxo-2-[2-(5-pyridin-3-ylpentoxycarbonyl)piperidin-1-yl]acetyl]cyclohexyl]-2-[3-(4-methoxyphenyl)propoxycarbonyl]piperidin-1-yl]-2-oxoacetyl]cyclohexyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)-4-[4-[2-[4-[4-hydroxy-4-[2-oxo-2-[2-(5-pyridin-3-ylpentoxycarbonyl)piperidin-1-yl]acetyl]cyclohexyl]-2-[3-(4-methoxyphenyl)propoxycarbonyl]piperidin-1-yl]-2-oxoacetyl]cyclohexyl]piperidine-2-carboxylate
PubChem CID146518901
Molecular FormulaC73H98N4O15
Molecular Weight1271.60 g/mol
Exact Mass1270.70
IUPAC Name4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)-4-[4-[2-[4-[4-hydroxy-4-[2-oxo-2-[2-(5-pyridin-3-ylpentoxycarbonyl)piperidin-1-yl]acetyl]cyclohexyl]-2-[3-(4-methoxyphenyl)propoxycarbonyl]piperidin-1-yl]-2-oxoacetyl]cyclohexyl]piperidine-2-carboxylate
SMILESCOc1ccc(CCCCOC(=O)C2CC(C3CCC(C(=O)C(=O)N4CCC(C5CCC(O)(C(=O)C(=O)N6CCCCC6C(=O)OCCCCCc6cccnc6)CC5)CC4C(=O)OCCCc4ccc(OC)cc4)CC3)CCN2C(=O)C(=O)C2CCCCC2)cc1
InChIInChI=1S/C73H98N4O15/c1-88-59-30-22-50(23-31-59)15-9-12-45-91-71(85)62-47-57(36-42-76(62)67(81)64(78)55-19-6-3-7-20-55)53-26-28-56(29-27-53)65(79)68(82)77-43-37-58(48-63(77)72(86)92-46-14-18-51-24-32-60(89-2)33-25-51)54-34-38-73(87,39-35-54)66(80)69(83)75-41-10-8-21-61(75)70(84)90-44-11-4-5-16-52-17-13-40-74-49-52/h13,17,22-25,30-33,40,49,53-58,61-63,87H,3-12,14-16,18-21,26-29,34-39,41-48H2,1-2H3
InChIKeyQOWABWMZHICYLI-UHFFFAOYSA-N
XLogP9.71
TPSA242.62 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001271.60
LogP ≤ 59.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)-4-[4-[2-[4-[4-hydroxy-4-[2-oxo-2-[2-(5-pyridin-3-ylpentoxycarbonyl)piperidin-1-yl]acetyl]cyclohexyl]-2-[3-(4-methoxyphenyl)propoxycarbonyl]piperidin-1-yl]-2-oxoacetyl]cyclohexyl]piperidine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carbaldehyde;ethane;5-pyridin-3-ylpentyl 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate;3-pyridin-3-ylpropyl 1-(2-methylhexanoyl)piperidine-2-carboxylate
CID 144759630
3-(3,4,5-trimethoxyphenyl)propyl 1-[2-(1-hydroxycyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate
CID 87056866
carbonic acid;3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 67445521
4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 21258245
3-pyridin-3-ylpropyl (2S)-1-(2-oxo-2-thiophen-2-ylacetyl)azetidine-2-carboxylate
CID 70034862
3-pyridin-3-ylpropyl (2S)-1-(4,4-dimethyl-3-oxohex-1-en-2-yl)pyrrolidine-2-carboxylate
CID 163689088
5-(3-methoxy-4,5-dimethylphenyl)pentyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate
CID 121368009
N-(4-methoxyphenyl)-2-(2-pyridin-3-ylethyl)piperidine-1-carboxamide
CID 161443494
4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate
CID 21258249
3-(3-methoxy-4,5-dimethylphenyl)propyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate
CID 121368003
[(E)-5-(3,4-dimethoxy-5-methylphenyl)pent-4-enyl] 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate;5-(3,4-dimethoxy-5-methylphenyl)pentyl 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate;3-(3,4-dimethoxy-5-methylphenyl)propyl 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate
CID 158615465
3-(3-methoxyphenyl)propyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate
CID 10668143

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)-4-[4-[2-[4-[4-hydroxy-4-[2-oxo-2-[2-(5-pyridin-3-ylpentoxycarbonyl)piperidin-1-yl]acetyl]cyclohexyl]-2-[3-(4-methoxyphenyl)propoxycarbonyl]piperidin-1-yl]-2-oxoacetyl]cyclohexyl]piperidine-2-carboxylate?
The IUPAC name of 4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)-4-[4-[2-[4-[4-hydroxy-4-[2-oxo-2-[2-(5-pyridin-3-ylpentoxycarbonyl)piperidin-1-yl]acetyl]cyclohexyl]-2-[3-(4-methoxyphenyl)propoxycarbonyl]piperidin-1-yl]-2-oxoacetyl]cyclohexyl]piperidine-2-carboxylate (CID 146518901) is 4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)-4-[4-[2-[4-[4-hydroxy-4-[2-oxo-2-[2-(5-pyridin-3-ylpentoxycarbonyl)piperidin-1-yl]acetyl]cyclohexyl]-2-[3-(4-methoxyphenyl)propoxycarbonyl]piperidin-1-yl]-2-oxoacetyl]cyclohexyl]piperidine-2-carboxylate.
What is the SMILES notation for 4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)-4-[4-[2-[4-[4-hydroxy-4-[2-oxo-2-[2-(5-pyridin-3-ylpentoxycarbonyl)piperidin-1-yl]acetyl]cyclohexyl]-2-[3-(4-methoxyphenyl)propoxycarbonyl]piperidin-1-yl]-2-oxoacetyl]cyclohexyl]piperidine-2-carboxylate?
The canonical SMILES for 4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)-4-[4-[2-[4-[4-hydroxy-4-[2-oxo-2-[2-(5-pyridin-3-ylpentoxycarbonyl)piperidin-1-yl]acetyl]cyclohexyl]-2-[3-(4-methoxyphenyl)propoxycarbonyl]piperidin-1-yl]-2-oxoacetyl]cyclohexyl]piperidine-2-carboxylate is COc1ccc(CCCCOC(=O)C2CC(C3CCC(C(=O)C(=O)N4CCC(C5CCC(O)(C(=O)C(=O)N6CCCCC6C(=O)OCCCCCc6cccnc6)CC5)CC4C(=O)OCCCc4ccc(OC)cc4)CC3)CCN2C(=O)C(=O)C2CCCCC2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)-4-[4-[2-[4-[4-hydroxy-4-[2-oxo-2-[2-(5-pyridin-3-ylpentoxycarbonyl)piperidin-1-yl]acetyl]cyclohexyl]-2-[3-(4-methoxyphenyl)propoxycarbonyl]piperidin-1-yl]-2-oxoacetyl]cyclohexyl]piperidine-2-carboxylate?
The InChIKey is QOWABWMZHICYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H98N4O15/c1-88-59-30-22-50(23-31-59)15-9-12-45-91-71(85)62-47-57(36-42-76(62)67(81)64(78)55-19-6-3-7-20-55)53-26-28-56(29-27-53)65(79)68(82)77-43-37-58(48-63(77)72(86)92-46-14-18-51-24-32-60(89-2)33-25-51)54-34-38-73(87,39-35-54)66(80)69(83)75-41-10-8-21-61(75)70(84)90-44-11-4-5-16-52-17-13-40-74-49-52/h13,17,22-25,30-33,40,49,53-58,61-63,87H,3-12,14-16,18-21,26-29,34-39,41-48H2,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)-4-[4-[2-[4-[4-hydroxy-4-[2-oxo-2-[2-(5-pyridin-3-ylpentoxycarbonyl)piperidin-1-yl]acetyl]cyclohexyl]-2-[3-(4-methoxyphenyl)propoxycarbonyl]piperidin-1-yl]-2-oxoacetyl]cyclohexyl]piperidine-2-carboxylate?
4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)-4-[4-[2-[4-[4-hydroxy-4-[2-oxo-2-[2-(5-pyridin-3-ylpentoxycarbonyl)piperidin-1-yl]acetyl]cyclohexyl]-2-[3-(4-methoxyphenyl)propoxycarbonyl]piperidin-1-yl]-2-oxoacetyl]cyclohexyl]piperidine-2-carboxylate has a molecular weight of 1271.60 g/mol, XLogP of 9.71, 28 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)-4-[4-[2-[4-[4-hydroxy-4-[2-oxo-2-[2-(5-pyridin-3-ylpentoxycarbonyl)piperidin-1-yl]acetyl]cyclohexyl]-2-[3-(4-methoxyphenyl)propoxycarbonyl]piperidin-1-yl]-2-oxoacetyl]cyclohexyl]piperidine-2-carboxylate is sourced from PubChem (CID 146518901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).