[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperidin-1-ium-1-ylmethanone

C30H41N4O2+ — CID 144954288

IUPAC[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperidin-1-ium-1-ylmethanone
SMILESCCc1cnc(N2CCC(COc3ccc(C4=CCC(C(=O)[NH+]5CCCCC5)CC4)cc3)CC2)nc1
InChIInChI=1S/C30H40N4O2/c1-2-23-20-31-30(32-21-23)34-18-14-24(15-19-34)22-36-28-12-10-26(11-13-28)25-6-8-27(9-7-25)29(35)33-16-4-3-5-17-33/h6,10-13,20-21,24,27H,2-5,7-9,14-19,22H2,1H3/p+1
InChIKeyCEDILUKVGZLUKJ-UHFFFAOYSA-O
MW489.68 g/mol
LogP4.11
Rot. Bonds7

About [4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperidin-1-ium-1-ylmethanone

[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperidin-1-ium-1-ylmethanone (PubChem CID 144954288) has the molecular formula C30H41N4O2+ and a molecular weight of 489.68 g/mol. Its IUPAC name is [4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperidin-1-ium-1-ylmethanone.

Molecular Properties

Compound Name[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperidin-1-ium-1-ylmethanone
PubChem CID144954288
Molecular FormulaC30H41N4O2+
Molecular Weight489.68 g/mol
Exact Mass489.32
IUPAC Name[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperidin-1-ium-1-ylmethanone
SMILESCCc1cnc(N2CCC(COc3ccc(C4=CCC(C(=O)[NH+]5CCCCC5)CC4)cc3)CC2)nc1
InChIInChI=1S/C30H40N4O2/c1-2-23-20-31-30(32-21-23)34-18-14-24(15-19-34)22-36-28-12-10-26(11-13-28)25-6-8-27(9-7-25)29(35)33-16-4-3-5-17-33/h6,10-13,20-21,24,27H,2-5,7-9,14-19,22H2,1H3/p+1
InChIKeyCEDILUKVGZLUKJ-UHFFFAOYSA-O
XLogP4.11
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.68
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperidin-1-ium-1-ylmethanone with MolForge

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Related Compounds

4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxy-N-methylcyclohex-3-ene-1-carboxamide
CID 123194469
N-ethyl-4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide
CID 123161475
[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperazin-1-ylmethanone
CID 129104890
1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]pyrrolidin-3-one
CID 126640295
[[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-hydroxymethylidene]-methyl-pentylazanium
CID 144954390
4-[[4-[4-(piperidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylic acid
CID 146418217
1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile
CID 129104848
5-ethyl-2-[4-[[4-(4-ethylcyclohexen-1-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]pyrimidine
CID 135370437
(3-hydroxyazetidin-1-yl)-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone
CID 123328287
[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone
CID 123629947
[3-(dimethylamino)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone;hydrochloride
CID 126640234
1-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile
CID 123936551

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperidin-1-ium-1-ylmethanone?
The IUPAC name of [4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperidin-1-ium-1-ylmethanone (CID 144954288) is [4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperidin-1-ium-1-ylmethanone.
What is the SMILES notation for [4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperidin-1-ium-1-ylmethanone?
The canonical SMILES for [4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperidin-1-ium-1-ylmethanone is CCc1cnc(N2CCC(COc3ccc(C4=CCC(C(=O)[NH+]5CCCCC5)CC4)cc3)CC2)nc1.
What is the InChIKey of [4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperidin-1-ium-1-ylmethanone?
The InChIKey is CEDILUKVGZLUKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H40N4O2/c1-2-23-20-31-30(32-21-23)34-18-14-24(15-19-34)22-36-28-12-10-26(11-13-28)25-6-8-27(9-7-25)29(35)33-16-4-3-5-17-33/h6,10-13,20-21,24,27H,2-5,7-9,14-19,22H2,1H3/p+1.
What are the key properties of [4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperidin-1-ium-1-ylmethanone?
[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperidin-1-ium-1-ylmethanone has a molecular weight of 489.68 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperidin-1-ium-1-ylmethanone is sourced from PubChem (CID 144954288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).