[(2R,6S)-2,6-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]-pyridin-4-ylmethanone

C26H36N4O2 — CID 59250190

IUPAC[(2R,6S)-2,6-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]-pyridin-4-ylmethanone
SMILESC[C@@H]1CN(c2ccc(OCCCN3CCCCC3)cc2)C[C@H](C)N1C(=O)c1ccncc1
InChIInChI=1S/C26H36N4O2/c1-21-19-29(20-22(2)30(21)26(31)23-11-13-27-14-12-23)24-7-9-25(10-8-24)32-18-6-17-28-15-4-3-5-16-28/h7-14,21-22H,3-6,15-20H2,1-2H3/t21-,22+
InChIKeyJNBAZWBGNUCVGA-SZPZYZBQSA-N
MW436.60 g/mol
LogP4.08
Rot. Bonds7

About [(2R,6S)-2,6-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]-pyridin-4-ylmethanone

[(2R,6S)-2,6-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]-pyridin-4-ylmethanone (PubChem CID 59250190) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is [(2R,6S)-2,6-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(2R,6S)-2,6-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]-pyridin-4-ylmethanone
PubChem CID59250190
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC Name[(2R,6S)-2,6-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]-pyridin-4-ylmethanone
SMILESC[C@@H]1CN(c2ccc(OCCCN3CCCCC3)cc2)C[C@H](C)N1C(=O)c1ccncc1
InChIInChI=1S/C26H36N4O2/c1-21-19-29(20-22(2)30(21)26(31)23-11-13-27-14-12-23)24-7-9-25(10-8-24)32-18-6-17-28-15-4-3-5-16-28/h7-14,21-22H,3-6,15-20H2,1-2H3/t21-,22+
InChIKeyJNBAZWBGNUCVGA-SZPZYZBQSA-N
XLogP4.08
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,6S)-2,6-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]-pyridin-4-ylmethanone with MolForge

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Related Compounds

1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-(pyridine-4-carbonyl)piperazin-2-one
CID 15987370
[4-(4-fluorophenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10342375
[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10320792
(4-methylcyclohexyl)-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]methanone
CID 10072727
phenyl-[1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-4-yl]methanone
CID 66783871
[4-(3-piperidin-1-ylpropoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640597
1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidine-4-carbaldehyde
CID 87150007
[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine
CID 142171815
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(azepan-1-yl)methanone
CID 69067342
[(1S,4S)-5-(4-chlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10345141
1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazin-2-one
CID 59840170
tert-butyl (3R)-3-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazine-1-carboxylate
CID 86640183

Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-2,6-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(2R,6S)-2,6-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]-pyridin-4-ylmethanone (CID 59250190) is [(2R,6S)-2,6-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(2R,6S)-2,6-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(2R,6S)-2,6-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]-pyridin-4-ylmethanone is C[C@@H]1CN(c2ccc(OCCCN3CCCCC3)cc2)C[C@H](C)N1C(=O)c1ccncc1.
What is the InChIKey of [(2R,6S)-2,6-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is JNBAZWBGNUCVGA-SZPZYZBQSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-21-19-29(20-22(2)30(21)26(31)23-11-13-27-14-12-23)24-7-9-25(10-8-24)32-18-6-17-28-15-4-3-5-16-28/h7-14,21-22H,3-6,15-20H2,1-2H3/t21-,22+.
What are the key properties of [(2R,6S)-2,6-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]-pyridin-4-ylmethanone?
[(2R,6S)-2,6-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 436.60 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-2,6-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 59250190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).