azepan-1-yl-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid

C27H34N2O6 — CID 90484118

IUPACazepan-1-yl-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
SMILESO=C(C1CCCN(Cc2cccc(Oc3ccccc3)c2)C1)N1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C25H32N2O2.C2H2O4/c28-25(27-16-6-1-2-7-17-27)22-11-9-15-26(20-22)19-21-10-8-14-24(18-21)29-23-12-4-3-5-13-23;3-1(4)2(5)6/h3-5,8,10,12-14,18,22H,1-2,6-7,9,11,15-17,19-20H2;(H,3,4)(H,5,6)
InChIKeyORSTZHUGTIBMJS-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.25
Rot. Bonds5

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

azepan-1-yl-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid (PubChem CID 90484118) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is azepan-1-yl-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid.

Molecular Properties

Compound Nameazepan-1-yl-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
PubChem CID90484118
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Nameazepan-1-yl-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
SMILESO=C(C1CCCN(Cc2cccc(Oc3ccccc3)c2)C1)N1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C25H32N2O2.C2H2O4/c28-25(27-16-6-1-2-7-17-27)22-11-9-15-26(20-22)19-21-10-8-14-24(18-21)29-23-12-4-3-5-13-23;3-1(4)2(5)6/h3-5,8,10,12-14,18,22H,1-2,6-7,9,11,15-17,19-20H2;(H,3,4)(H,5,6)
InChIKeyORSTZHUGTIBMJS-UHFFFAOYSA-N
XLogP4.25
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3796866
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
[1-[(3-bromophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 2931967
(4-benzylpiperidin-1-yl)-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 40640492
oxalic acid;[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 163328359
[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid
CID 662630
(1-benzylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone
CID 67294243
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-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3747490
[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 3493340
[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 3409928

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid?
The IUPAC name of azepan-1-yl-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid (CID 90484118) is azepan-1-yl-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid.
What is the SMILES notation for azepan-1-yl-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid?
The canonical SMILES for azepan-1-yl-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid is O=C(C1CCCN(Cc2cccc(Oc3ccccc3)c2)C1)N1CCCCCC1.O=C(O)C(=O)O.
What is the InChIKey of azepan-1-yl-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid?
The InChIKey is ORSTZHUGTIBMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2.C2H2O4/c28-25(27-16-6-1-2-7-17-27)22-11-9-15-26(20-22)19-21-10-8-14-24(18-21)29-23-12-4-3-5-13-23;3-1(4)2(5)6/h3-5,8,10,12-14,18,22H,1-2,6-7,9,11,15-17,19-20H2;(H,3,4)(H,5,6).
What are the key properties of azepan-1-yl-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid?
azepan-1-yl-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid has a molecular weight of 482.58 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid is sourced from PubChem (CID 90484118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).