oxalic acid;3-[[4-[(2-phenylmethoxyphenyl)methoxy]piperidin-1-yl]methyl]-1H-pyridin-2-one

C27H30N2O7 — CID 22678751

IUPACoxalic acid;3-[[4-[(2-phenylmethoxyphenyl)methoxy]piperidin-1-yl]methyl]-1H-pyridin-2-one
SMILESO=C(O)C(=O)O.O=c1[nH]cccc1CN1CCC(OCc2ccccc2OCc2ccccc2)CC1
InChIInChI=1S/C25H28N2O3.C2H2O4/c28-25-21(10-6-14-26-25)17-27-15-12-23(13-16-27)29-19-22-9-4-5-11-24(22)30-18-20-7-2-1-3-8-20;3-1(4)2(5)6/h1-11,14,23H,12-13,15-19H2,(H,26,28);(H,3,4)(H,5,6)
InChIKeyANLQHSIXANHYSX-UHFFFAOYSA-N
MW494.54 g/mol
LogP3.29
Rot. Bonds8

About oxalic acid;3-[[4-[(2-phenylmethoxyphenyl)methoxy]piperidin-1-yl]methyl]-1H-pyridin-2-one

oxalic acid;3-[[4-[(2-phenylmethoxyphenyl)methoxy]piperidin-1-yl]methyl]-1H-pyridin-2-one (PubChem CID 22678751) has the molecular formula C27H30N2O7 and a molecular weight of 494.54 g/mol. Its IUPAC name is oxalic acid;3-[[4-[(2-phenylmethoxyphenyl)methoxy]piperidin-1-yl]methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Nameoxalic acid;3-[[4-[(2-phenylmethoxyphenyl)methoxy]piperidin-1-yl]methyl]-1H-pyridin-2-one
PubChem CID22678751
Molecular FormulaC27H30N2O7
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Nameoxalic acid;3-[[4-[(2-phenylmethoxyphenyl)methoxy]piperidin-1-yl]methyl]-1H-pyridin-2-one
SMILESO=C(O)C(=O)O.O=c1[nH]cccc1CN1CCC(OCc2ccccc2OCc2ccccc2)CC1
InChIInChI=1S/C25H28N2O3.C2H2O4/c28-25-21(10-6-14-26-25)17-27-15-12-23(13-16-27)29-19-22-9-4-5-11-24(22)30-18-20-7-2-1-3-8-20;3-1(4)2(5)6/h1-11,14,23H,12-13,15-19H2,(H,26,28);(H,3,4)(H,5,6)
InChIKeyANLQHSIXANHYSX-UHFFFAOYSA-N
XLogP3.29
TPSA129.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[[2-(1-cyclohexylethyl)phenoxy]methyl]piperidin-1-yl]methyl]-1H-pyridin-2-one;oxalic acid
CID 22678381
2-[2-[[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 77080998
4-benzyl-1-[(2-ethoxyphenyl)methyl]piperidine;oxalic acid
CID 163328313
1-benzyl-4-phenylmethoxypiperidine
CID 15892976
N-[1-[(2-phenylmethoxyphenyl)methyl]piperidin-4-yl]methanesulfonamide
CID 70726913
1-benzyl-4-phenylmethoxypiperidine;hydrochloride
CID 18919828
5-[(4-phenylmethoxypiperidin-1-yl)methyl]quinoxaline
CID 56901960
5-[[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]furan-2-carboxylic acid
CID 167909565
3-(1-benzylpiperidin-4-yl)oxypropanamide
CID 2779233
2-[2-[[4-[(6-oxo-1H-pyridin-3-yl)methyl]piperidin-1-yl]methyl]phenoxy]acetic acid
CID 138386833
3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxybenzaldehyde
CID 22716807
2-(3-phenylmethoxypyrrolidin-1-yl)acetaldehyde
CID 131071412

Frequently Asked Questions

What is the IUPAC name of oxalic acid;3-[[4-[(2-phenylmethoxyphenyl)methoxy]piperidin-1-yl]methyl]-1H-pyridin-2-one?
The IUPAC name of oxalic acid;3-[[4-[(2-phenylmethoxyphenyl)methoxy]piperidin-1-yl]methyl]-1H-pyridin-2-one (CID 22678751) is oxalic acid;3-[[4-[(2-phenylmethoxyphenyl)methoxy]piperidin-1-yl]methyl]-1H-pyridin-2-one.
What is the SMILES notation for oxalic acid;3-[[4-[(2-phenylmethoxyphenyl)methoxy]piperidin-1-yl]methyl]-1H-pyridin-2-one?
The canonical SMILES for oxalic acid;3-[[4-[(2-phenylmethoxyphenyl)methoxy]piperidin-1-yl]methyl]-1H-pyridin-2-one is O=C(O)C(=O)O.O=c1[nH]cccc1CN1CCC(OCc2ccccc2OCc2ccccc2)CC1.
What is the InChIKey of oxalic acid;3-[[4-[(2-phenylmethoxyphenyl)methoxy]piperidin-1-yl]methyl]-1H-pyridin-2-one?
The InChIKey is ANLQHSIXANHYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3.C2H2O4/c28-25-21(10-6-14-26-25)17-27-15-12-23(13-16-27)29-19-22-9-4-5-11-24(22)30-18-20-7-2-1-3-8-20;3-1(4)2(5)6/h1-11,14,23H,12-13,15-19H2,(H,26,28);(H,3,4)(H,5,6).
What are the key properties of oxalic acid;3-[[4-[(2-phenylmethoxyphenyl)methoxy]piperidin-1-yl]methyl]-1H-pyridin-2-one?
oxalic acid;3-[[4-[(2-phenylmethoxyphenyl)methoxy]piperidin-1-yl]methyl]-1H-pyridin-2-one has a molecular weight of 494.54 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;3-[[4-[(2-phenylmethoxyphenyl)methoxy]piperidin-1-yl]methyl]-1H-pyridin-2-one is sourced from PubChem (CID 22678751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).