4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(6-methoxyphosphanyloxyhexyl)cyclohexane-1-carboxamide

C19H31N2O5P — CID 177203804

IUPAC4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(6-methoxyphosphanyloxyhexyl)cyclohexane-1-carboxamide
SMILESCOPOCCCCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C19H31N2O5P/c1-25-27-26-13-5-3-2-4-12-20-19(24)16-8-6-15(7-9-16)14-21-17(22)10-11-18(21)23/h10-11,15-16,27H,2-9,12-14H2,1H3,(H,20,24)
InChIKeySEKZXIYMEDPYNJ-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.57
Rot. Bonds12

About 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(6-methoxyphosphanyloxyhexyl)cyclohexane-1-carboxamide

4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(6-methoxyphosphanyloxyhexyl)cyclohexane-1-carboxamide (PubChem CID 177203804) has the molecular formula C19H31N2O5P and a molecular weight of 398.44 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(6-methoxyphosphanyloxyhexyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(6-methoxyphosphanyloxyhexyl)cyclohexane-1-carboxamide
PubChem CID177203804
Molecular FormulaC19H31N2O5P
Molecular Weight398.44 g/mol
Exact Mass398.20
IUPAC Name4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(6-methoxyphosphanyloxyhexyl)cyclohexane-1-carboxamide
SMILESCOPOCCCCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C19H31N2O5P/c1-25-27-26-13-5-3-2-4-12-20-19(24)16-8-6-15(7-9-16)14-21-17(22)10-11-18(21)23/h10-11,15-16,27H,2-9,12-14H2,1H3,(H,20,24)
InChIKeySEKZXIYMEDPYNJ-UHFFFAOYSA-N
XLogP2.57
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[6-[(4-methylpiperidin-1-yl)methoxy]hexyl]cyclohexane-1-carboxamide
CID 145077061
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[6-[(4-methylpiperidin-1-yl)methoxy]hexyl]cyclohexane-1-carboxamide;ethane;molecular hydrogen
CID 145077060
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide
CID 130219574
2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 175574435
2-[3-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]propyl]-N,N'-bis(3-hydroxypropyl)propanediamide
CID 157128199
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[7-[4-(4-methylphenoxy)butylamino]-4,7-dioxoheptyl]cyclohexane-1-carboxamide
CID 58473684
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[5-[hydroxy(4-oxobutanoyl)amino]pentyl]cyclohexane-1-carboxamide
CID 88942001
N-(2,2-dimethylpropyl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide;ethane
CID 145240187
CID 158801537
CID 158801537
N-[5-[[2-[(R)-tert-butylsulfinyl]-3-(2,2-dimethylpropyl)-1H-indol-6-yl]oxy]pentyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide
CID 118284634
tert-butyl (3R)-3-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]pyrrolidine-1-carboxylate
CID 118287880
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[6-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-6-oxohexyl]cyclohexane-1-carboxamide
CID 171807632

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(6-methoxyphosphanyloxyhexyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(6-methoxyphosphanyloxyhexyl)cyclohexane-1-carboxamide (CID 177203804) is 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(6-methoxyphosphanyloxyhexyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(6-methoxyphosphanyloxyhexyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(6-methoxyphosphanyloxyhexyl)cyclohexane-1-carboxamide is COPOCCCCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(6-methoxyphosphanyloxyhexyl)cyclohexane-1-carboxamide?
The InChIKey is SEKZXIYMEDPYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N2O5P/c1-25-27-26-13-5-3-2-4-12-20-19(24)16-8-6-15(7-9-16)14-21-17(22)10-11-18(21)23/h10-11,15-16,27H,2-9,12-14H2,1H3,(H,20,24).
What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(6-methoxyphosphanyloxyhexyl)cyclohexane-1-carboxamide?
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(6-methoxyphosphanyloxyhexyl)cyclohexane-1-carboxamide has a molecular weight of 398.44 g/mol, XLogP of 2.57, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(6-methoxyphosphanyloxyhexyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 177203804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).