(4-benzylpiperidin-1-yl)-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid

C35H42N2O7 — CID 90483542

IUPAC(4-benzylpiperidin-1-yl)-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
SMILESCOc1cc(CN2CCCC(C(=O)N3CCC(Cc4ccccc4)CC3)C2)ccc1OCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C33H40N2O3.C2H2O4/c1-37-32-22-29(14-15-31(32)38-25-28-11-6-3-7-12-28)23-34-18-8-13-30(24-34)33(36)35-19-16-27(17-20-35)21-26-9-4-2-5-10-26;3-1(4)2(5)6/h2-7,9-12,14-15,22,27,30H,8,13,16-21,23-25H2,1H3;(H,3,4)(H,5,6)
InChIKeyXUUUNRADBNREPP-UHFFFAOYSA-N
MW602.73 g/mol
LogP5.12
Rot. Bonds9

About (4-benzylpiperidin-1-yl)-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid

(4-benzylpiperidin-1-yl)-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid (PubChem CID 90483542) has the molecular formula C35H42N2O7 and a molecular weight of 602.73 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
PubChem CID90483542
Molecular FormulaC35H42N2O7
Molecular Weight602.73 g/mol
Exact Mass602.30
IUPAC Name(4-benzylpiperidin-1-yl)-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
SMILESCOc1cc(CN2CCCC(C(=O)N3CCC(Cc4ccccc4)CC3)C2)ccc1OCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C33H40N2O3.C2H2O4/c1-37-32-22-29(14-15-31(32)38-25-28-11-6-3-7-12-28)23-34-18-8-13-30(24-34)33(36)35-19-16-27(17-20-35)21-26-9-4-2-5-10-26;3-1(4)2(5)6/h2-7,9-12,14-15,22,27,30H,8,13,16-21,23-25H2,1H3;(H,3,4)(H,5,6)
InChIKeyXUUUNRADBNREPP-UHFFFAOYSA-N
XLogP5.12
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.73
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-benzylpiperidin-1-yl)-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid with MolForge

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Related Compounds

azepan-1-yl-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
CID 2933537
3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 2930889
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 122040812
(4-benzylpiperidin-1-yl)-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 40640492
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid
CID 23724207
[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 3409928
[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 756481
(4-benzylpiperidin-1-yl)-[1-[(4-ethylphenyl)methyl]piperidin-3-yl]methanone
CID 3482407
4-benzyl-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine
CID 1376263
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 23724334
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 120913068

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid?
The IUPAC name of (4-benzylpiperidin-1-yl)-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid (CID 90483542) is (4-benzylpiperidin-1-yl)-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid is COc1cc(CN2CCCC(C(=O)N3CCC(Cc4ccccc4)CC3)C2)ccc1OCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid?
The InChIKey is XUUUNRADBNREPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O3.C2H2O4/c1-37-32-22-29(14-15-31(32)38-25-28-11-6-3-7-12-28)23-34-18-8-13-30(24-34)33(36)35-19-16-27(17-20-35)21-26-9-4-2-5-10-26;3-1(4)2(5)6/h2-7,9-12,14-15,22,27,30H,8,13,16-21,23-25H2,1H3;(H,3,4)(H,5,6).
What are the key properties of (4-benzylpiperidin-1-yl)-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid?
(4-benzylpiperidin-1-yl)-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid has a molecular weight of 602.73 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid is sourced from PubChem (CID 90483542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).