4-[[1-[6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid

C25H38N2O6 — CID 134168457

IUPAC4-[[1-[6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid
SMILESCC1(COC(=O)CCC(=O)O)CCN(C(=O)CCCCCNC(=O)C2CC3C=CC2C3)CC1
InChIInChI=1S/C25H38N2O6/c1-25(17-33-23(31)9-8-22(29)30)10-13-27(14-11-25)21(28)5-3-2-4-12-26-24(32)20-16-18-6-7-19(20)15-18/h6-7,18-20H,2-5,8-17H2,1H3,(H,26,32)(H,29,30)
InChIKeyRBXYFRPFPJMBFA-UHFFFAOYSA-N
MW462.59 g/mol
LogP2.91
Rot. Bonds12

About 4-[[1-[6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid

4-[[1-[6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid (PubChem CID 134168457) has the molecular formula C25H38N2O6 and a molecular weight of 462.59 g/mol. Its IUPAC name is 4-[[1-[6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-[6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid
PubChem CID134168457
Molecular FormulaC25H38N2O6
Molecular Weight462.59 g/mol
Exact Mass462.27
IUPAC Name4-[[1-[6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid
SMILESCC1(COC(=O)CCC(=O)O)CCN(C(=O)CCCCCNC(=O)C2CC3C=CC2C3)CC1
InChIInChI=1S/C25H38N2O6/c1-25(17-33-23(31)9-8-22(29)30)10-13-27(14-11-25)21(28)5-3-2-4-12-26-24(32)20-16-18-6-7-19(20)15-18/h6-7,18-20H,2-5,8-17H2,1H3,(H,26,32)(H,29,30)
InChIKeyRBXYFRPFPJMBFA-UHFFFAOYSA-N
XLogP2.91
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid
CID 134168421
methyl 6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoate
CID 43404648
ethyl 4-[[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butanoate
CID 95358495
N-(6-oxohexyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 145444587
N-(2-piperazin-1-ylethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 43600247
[4-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)propanoyl]-1-(3,3-dimethyl-2-oxobutyl)piperazin-2-yl]methyl acetate
CID 155069983
2-[[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)acetyl]amino]acetic acid
CID 43465555
N-(4-dimethylphosphanyl-4-methylphosphanylbutyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 167178973
N-[6-(4-ethyl-4-methylpiperidin-1-yl)-6-oxohexyl]-2,2,2-trifluoroacetamide
CID 134168414
2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methoxy-5-oxopentanoic acid
CID 82786584
2,2,2-trifluoro-N-[6-[4-(hydroxymethyl)-4-(tritiomethyl)piperidin-1-yl]-6-oxohexyl]acetamide
CID 140837338
N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 65110649

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-[6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid (CID 134168457) is 4-[[1-[6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-[6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-[6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid is CC1(COC(=O)CCC(=O)O)CCN(C(=O)CCCCCNC(=O)C2CC3C=CC2C3)CC1.
What is the InChIKey of 4-[[1-[6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is RBXYFRPFPJMBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O6/c1-25(17-33-23(31)9-8-22(29)30)10-13-27(14-11-25)21(28)5-3-2-4-12-26-24(32)20-16-18-6-7-19(20)15-18/h6-7,18-20H,2-5,8-17H2,1H3,(H,26,32)(H,29,30).
What are the key properties of 4-[[1-[6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid?
4-[[1-[6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 462.59 g/mol, XLogP of 2.91, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 134168457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).