[1-[(2S,3S)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-pyridin-3-ylmethanone;oxalic acid

C23H26N2O6 — CID 71817330

IUPAC[1-[(2S,3S)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-pyridin-3-ylmethanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccnc1)C1CCN(C2Cc3ccccc3C[C@@H]2O)CC1
InChIInChI=1S/C21H24N2O2.C2H2O4/c24-20-13-17-5-2-1-4-16(17)12-19(20)23-10-7-15(8-11-23)21(25)18-6-3-9-22-14-18;3-1(4)2(5)6/h1-6,9,14-15,19-20,24H,7-8,10-13H2;(H,3,4)(H,5,6)/t19?,20-;/m0./s1
InChIKeyDLOSUWFWDCIGEE-XSAAWUBDSA-N
MW426.47 g/mol
LogP1.66
Rot. Bonds3

About [1-[(2S,3S)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-pyridin-3-ylmethanone;oxalic acid

[1-[(2S,3S)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-pyridin-3-ylmethanone;oxalic acid (PubChem CID 71817330) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is [1-[(2S,3S)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-pyridin-3-ylmethanone;oxalic acid.

Molecular Properties

Compound Name[1-[(2S,3S)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-pyridin-3-ylmethanone;oxalic acid
PubChem CID71817330
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name[1-[(2S,3S)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-pyridin-3-ylmethanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccnc1)C1CCN(C2Cc3ccccc3C[C@@H]2O)CC1
InChIInChI=1S/C21H24N2O2.C2H2O4/c24-20-13-17-5-2-1-4-16(17)12-19(20)23-10-7-15(8-11-23)21(25)18-6-3-9-22-14-18;3-1(4)2(5)6/h1-6,9,14-15,19-20,24H,7-8,10-13H2;(H,3,4)(H,5,6)/t19?,20-;/m0./s1
InChIKeyDLOSUWFWDCIGEE-XSAAWUBDSA-N
XLogP1.66
TPSA128.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 51.66
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

(5-fluoro-3-pyridinyl)-[1-(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]methanone
CID 58556871
(2-fluoro-3-pyridinyl)-[1-[(2S,3S)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]methanone
CID 71819247
(4-fluorophenyl)-[1-(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]methanone
CID 25233587
[1-(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]-(6-methoxy-3-pyridinyl)methanone
CID 67993152
[3-(2-fluoroethoxy)-2-pyridinyl]-[1-(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]methanone;oxalic acid
CID 88545591
[1-[(2R,3R)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-piperidin-1-ylmethanone;hydrochloride
CID 46197671
1-[4-(pyridine-3-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 152798944
bis[3-[4-(5-fluoropyridine-3-carbonyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] oxalate
CID 123951779
oxan-4-yl(pyridin-3-yl)methanone
CID 11321445
piperidin-4-yl(pyridin-3-yl)methanone;hydrochloride
CID 46736476
pyridin-3-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 116549767
(2R,3R)-3-(4-piperidin-1-ylpiperidin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-ol
CID 122181075

Frequently Asked Questions

What is the IUPAC name of [1-[(2S,3S)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-pyridin-3-ylmethanone;oxalic acid?
The IUPAC name of [1-[(2S,3S)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-pyridin-3-ylmethanone;oxalic acid (CID 71817330) is [1-[(2S,3S)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-pyridin-3-ylmethanone;oxalic acid.
What is the SMILES notation for [1-[(2S,3S)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-pyridin-3-ylmethanone;oxalic acid?
The canonical SMILES for [1-[(2S,3S)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-pyridin-3-ylmethanone;oxalic acid is O=C(O)C(=O)O.O=C(c1cccnc1)C1CCN(C2Cc3ccccc3C[C@@H]2O)CC1.
What is the InChIKey of [1-[(2S,3S)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-pyridin-3-ylmethanone;oxalic acid?
The InChIKey is DLOSUWFWDCIGEE-XSAAWUBDSA-N. The full InChI is InChI=1S/C21H24N2O2.C2H2O4/c24-20-13-17-5-2-1-4-16(17)12-19(20)23-10-7-15(8-11-23)21(25)18-6-3-9-22-14-18;3-1(4)2(5)6/h1-6,9,14-15,19-20,24H,7-8,10-13H2;(H,3,4)(H,5,6)/t19?,20-;/m0./s1.
What are the key properties of [1-[(2S,3S)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-pyridin-3-ylmethanone;oxalic acid?
[1-[(2S,3S)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-pyridin-3-ylmethanone;oxalic acid has a molecular weight of 426.47 g/mol, XLogP of 1.66, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S,3S)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-pyridin-3-ylmethanone;oxalic acid is sourced from PubChem (CID 71817330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).