[2-[3-[(1-acetylpiperidin-4-yl)methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid

C31H31N2O6P — CID 67095650

IUPAC[2-[3-[(1-acetylpiperidin-4-yl)methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
SMILESCC(=O)N1CCC(CNC(=O)c2cc3ccccc3cc2C(=O)C(c2cccc3ccccc23)P(=O)(O)O)CC1
InChIInChI=1S/C31H31N2O6P/c1-20(34)33-15-13-21(14-16-33)19-32-31(36)28-18-24-9-3-2-8-23(24)17-27(28)29(35)30(40(37,38)39)26-12-6-10-22-7-4-5-11-25(22)26/h2-12,17-18,21,30H,13-16,19H2,1H3,(H,32,36)(H2,37,38,39)
InChIKeyCPSQHVLAQDMRLI-UHFFFAOYSA-N
MW558.57 g/mol
LogP5.08
Rot. Bonds7

About [2-[3-[(1-acetylpiperidin-4-yl)methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid

[2-[3-[(1-acetylpiperidin-4-yl)methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid (PubChem CID 67095650) has the molecular formula C31H31N2O6P and a molecular weight of 558.57 g/mol. Its IUPAC name is [2-[3-[(1-acetylpiperidin-4-yl)methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[3-[(1-acetylpiperidin-4-yl)methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
PubChem CID67095650
Molecular FormulaC31H31N2O6P
Molecular Weight558.57 g/mol
Exact Mass558.19
IUPAC Name[2-[3-[(1-acetylpiperidin-4-yl)methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
SMILESCC(=O)N1CCC(CNC(=O)c2cc3ccccc3cc2C(=O)C(c2cccc3ccccc23)P(=O)(O)O)CC1
InChIInChI=1S/C31H31N2O6P/c1-20(34)33-15-13-21(14-16-33)19-32-31(36)28-18-24-9-3-2-8-23(24)17-27(28)29(35)30(40(37,38)39)26-12-6-10-22-7-4-5-11-25(22)26/h2-12,17-18,21,30H,13-16,19H2,1H3,(H,32,36)(H2,37,38,39)
InChIKeyCPSQHVLAQDMRLI-UHFFFAOYSA-N
XLogP5.08
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.57
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-[cyclohexyl(methyl)carbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
CID 10301386
[2-[3-[methyl-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]carbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
CID 10169105
N-[(1-acetylpiperidin-4-yl)methyl]-2-aminobenzamide;hydrochloride
CID 119945298
N-[(1-acetylpiperidin-4-yl)methyl]-2-methylbenzamide
CID 110736135
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(2-diethoxyphosphoryl-2-naphthalen-1-ylacetyl)-N-methyl-N-[1-(naphthalene-2-carbonyl)piperidin-4-yl]naphthalene-2-carboxamide;methane;bis([2-[3-[methyl-[1-(naphthalene-2-carbonyl)piperidin-4-yl]carbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid);hydroiodide
CID 160794706
[2-[[3-(benzylcarbamoyl)naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
CID 66678345
[2-[(3-methoxycarbonylnaphthalen-2-yl)amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
CID 66677543
N-[(1-acetylpiperidin-4-yl)methyl]-3-methoxybenzamide
CID 110736146
3,4-dimethoxy-N-[[1-(naphthalene-1-carbonyl)piperidin-4-yl]methyl]benzamide
CID 108935320
3-amino-N-(cyclobutylmethyl)naphthalene-2-carboxamide
CID 61209356
N-[(1-acetylpiperidin-4-yl)methyl]-2,3,4-trifluorobenzamide
CID 110736173
N-[(1-acetylpiperidin-4-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 110745949

Frequently Asked Questions

What is the IUPAC name of [2-[3-[(1-acetylpiperidin-4-yl)methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid?
The IUPAC name of [2-[3-[(1-acetylpiperidin-4-yl)methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid (CID 67095650) is [2-[3-[(1-acetylpiperidin-4-yl)methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid.
What is the SMILES notation for [2-[3-[(1-acetylpiperidin-4-yl)methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid?
The canonical SMILES for [2-[3-[(1-acetylpiperidin-4-yl)methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid is CC(=O)N1CCC(CNC(=O)c2cc3ccccc3cc2C(=O)C(c2cccc3ccccc23)P(=O)(O)O)CC1.
What is the InChIKey of [2-[3-[(1-acetylpiperidin-4-yl)methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid?
The InChIKey is CPSQHVLAQDMRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N2O6P/c1-20(34)33-15-13-21(14-16-33)19-32-31(36)28-18-24-9-3-2-8-23(24)17-27(28)29(35)30(40(37,38)39)26-12-6-10-22-7-4-5-11-25(22)26/h2-12,17-18,21,30H,13-16,19H2,1H3,(H,32,36)(H2,37,38,39).
What are the key properties of [2-[3-[(1-acetylpiperidin-4-yl)methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid?
[2-[3-[(1-acetylpiperidin-4-yl)methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid has a molecular weight of 558.57 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[(1-acetylpiperidin-4-yl)methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 67095650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).