[1-[(3S,4S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone;oxalic acid

C28H36N2O8 — CID 53392165

IUPAC[1-[(3S,4S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone;oxalic acid
SMILESCOc1ccc(CN2CC[C@H](O)[C@@H](N3CCC(C(=O)c4ccc(OC)cc4)CC3)C2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C26H34N2O4.C2H2O4/c1-31-22-7-3-19(4-8-22)17-27-14-13-25(29)24(18-27)28-15-11-21(12-16-28)26(30)20-5-9-23(32-2)10-6-20;3-1(4)2(5)6/h3-10,21,24-25,29H,11-18H2,1-2H3;(H,3,4)(H,5,6)/t24-,25-;/m0./s1
InChIKeyLRZWPTPYTOISJC-DKIIUIKKSA-N
MW528.60 g/mol
LogP2.39
Rot. Bonds7

About [1-[(3S,4S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone;oxalic acid

[1-[(3S,4S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone;oxalic acid (PubChem CID 53392165) has the molecular formula C28H36N2O8 and a molecular weight of 528.60 g/mol. Its IUPAC name is [1-[(3S,4S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone;oxalic acid.

Molecular Properties

Compound Name[1-[(3S,4S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone;oxalic acid
PubChem CID53392165
Molecular FormulaC28H36N2O8
Molecular Weight528.60 g/mol
Exact Mass528.25
IUPAC Name[1-[(3S,4S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone;oxalic acid
SMILESCOc1ccc(CN2CC[C@H](O)[C@@H](N3CCC(C(=O)c4ccc(OC)cc4)CC3)C2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C26H34N2O4.C2H2O4/c1-31-22-7-3-19(4-8-22)17-27-14-13-25(29)24(18-27)28-15-11-21(12-16-28)26(30)20-5-9-23(32-2)10-6-20;3-1(4)2(5)6/h3-10,21,24-25,29H,11-18H2,1-2H3;(H,3,4)(H,5,6)/t24-,25-;/m0./s1
InChIKeyLRZWPTPYTOISJC-DKIIUIKKSA-N
XLogP2.39
TPSA136.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-[3-hydroxy-1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-(4-methylphenyl)methanone
CID 58556829
[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 134093506
4-[[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 166620619
[1-(3-hydroxypiperidin-4-yl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 67993078
[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid
CID 662630
1-[[4-(4-methoxyphenoxy)phenyl]methyl]piperidine-4-carboxamide
CID 75504045
[1-[4-(aminomethyl)benzoyl]piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 119276704
1-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)piperidine-4-carboxamide;oxalic acid
CID 2903427
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 41307378
methyl 1-[(4-methoxyphenyl)methyl]piperidine-3-carboxylate;hydrochloride
CID 14181476
[1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 25455222
2-[4-(4-methoxybenzoyl)piperidin-1-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide
CID 26042498

Frequently Asked Questions

What is the IUPAC name of [1-[(3S,4S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone;oxalic acid?
The IUPAC name of [1-[(3S,4S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone;oxalic acid (CID 53392165) is [1-[(3S,4S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone;oxalic acid.
What is the SMILES notation for [1-[(3S,4S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone;oxalic acid?
The canonical SMILES for [1-[(3S,4S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone;oxalic acid is COc1ccc(CN2CC[C@H](O)[C@@H](N3CCC(C(=O)c4ccc(OC)cc4)CC3)C2)cc1.O=C(O)C(=O)O.
What is the InChIKey of [1-[(3S,4S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone;oxalic acid?
The InChIKey is LRZWPTPYTOISJC-DKIIUIKKSA-N. The full InChI is InChI=1S/C26H34N2O4.C2H2O4/c1-31-22-7-3-19(4-8-22)17-27-14-13-25(29)24(18-27)28-15-11-21(12-16-28)26(30)20-5-9-23(32-2)10-6-20;3-1(4)2(5)6/h3-10,21,24-25,29H,11-18H2,1-2H3;(H,3,4)(H,5,6)/t24-,25-;/m0./s1.
What are the key properties of [1-[(3S,4S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone;oxalic acid?
[1-[(3S,4S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone;oxalic acid has a molecular weight of 528.60 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S,4S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone;oxalic acid is sourced from PubChem (CID 53392165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).