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

C29H38N2O7 — CID 2933537

IUPACazepan-1-yl-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
SMILESCOc1cc(CN2CCCC(C(=O)N3CCCCCC3)C2)ccc1OCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C27H36N2O3.C2H2O4/c1-31-26-18-23(13-14-25(26)32-21-22-10-5-4-6-11-22)19-28-15-9-12-24(20-28)27(30)29-16-7-2-3-8-17-29;3-1(4)2(5)6/h4-6,10-11,13-14,18,24H,2-3,7-9,12,15-17,19-21H2,1H3;(H,3,4)(H,5,6)
InChIKeyZGEMPWYKKVYERI-UHFFFAOYSA-N
MW526.63 g/mol
LogP4.04
Rot. Bonds7

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

azepan-1-yl-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid (PubChem CID 2933537) has the molecular formula C29H38N2O7 and a molecular weight of 526.63 g/mol. Its IUPAC name is azepan-1-yl-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid.

Molecular Properties

Compound Nameazepan-1-yl-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
PubChem CID2933537
Molecular FormulaC29H38N2O7
Molecular Weight526.63 g/mol
Exact Mass526.27
IUPAC Nameazepan-1-yl-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
SMILESCOc1cc(CN2CCCC(C(=O)N3CCCCCC3)C2)ccc1OCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C27H36N2O3.C2H2O4/c1-31-26-18-23(13-14-25(26)32-21-22-10-5-4-6-11-22)19-28-15-9-12-24(20-28)27(30)29-16-7-2-3-8-17-29;3-1(4)2(5)6/h4-6,10-11,13-14,18,24H,2-3,7-9,12,15-17,19-21H2,1H3;(H,3,4)(H,5,6)
InChIKeyZGEMPWYKKVYERI-UHFFFAOYSA-N
XLogP4.04
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(4-benzylpiperidin-1-yl)-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
CID 90483542
[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
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid
CID 23724207
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
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
1-[(3R)-3-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 9474993
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid?
The IUPAC name of azepan-1-yl-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid (CID 2933537) is azepan-1-yl-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid.
What is the SMILES notation for azepan-1-yl-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid?
The canonical SMILES for azepan-1-yl-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid is COc1cc(CN2CCCC(C(=O)N3CCCCCC3)C2)ccc1OCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of azepan-1-yl-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid?
The InChIKey is ZGEMPWYKKVYERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3.C2H2O4/c1-31-26-18-23(13-14-25(26)32-21-22-10-5-4-6-11-22)19-28-15-9-12-24(20-28)27(30)29-16-7-2-3-8-17-29;3-1(4)2(5)6/h4-6,10-11,13-14,18,24H,2-3,7-9,12,15-17,19-21H2,1H3;(H,3,4)(H,5,6).
What are the key properties of azepan-1-yl-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid?
azepan-1-yl-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid has a molecular weight of 526.63 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid is sourced from PubChem (CID 2933537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).