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

C29H39N5O2 — CID 129104890

IUPAC[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperazin-1-ylmethanone
SMILESCCc1cnc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CCNCC5)CC4)cc3)CC2)nc1
InChIInChI=1S/C29H39N5O2/c1-2-22-19-31-29(32-20-22)34-15-11-23(12-16-34)21-36-27-9-7-25(8-10-27)24-3-5-26(6-4-24)28(35)33-17-13-30-14-18-33/h3,7-10,19-20,23,26,30H,2,4-6,11-18,21H2,1H3
InChIKeySVQWUJWYFFFFBK-UHFFFAOYSA-N
MW489.66 g/mol
LogP3.95
Rot. Bonds7

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

[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperazin-1-ylmethanone (PubChem CID 129104890) has the molecular formula C29H39N5O2 and a molecular weight of 489.66 g/mol. Its IUPAC name is [4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperazin-1-ylmethanone
PubChem CID129104890
Molecular FormulaC29H39N5O2
Molecular Weight489.66 g/mol
Exact Mass489.31
IUPAC Name[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperazin-1-ylmethanone
SMILESCCc1cnc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CCNCC5)CC4)cc3)CC2)nc1
InChIInChI=1S/C29H39N5O2/c1-2-22-19-31-29(32-20-22)34-15-11-23(12-16-34)21-36-27-9-7-25(8-10-27)24-3-5-26(6-4-24)28(35)33-17-13-30-14-18-33/h3,7-10,19-20,23,26,30H,2,4-6,11-18,21H2,1H3
InChIKeySVQWUJWYFFFFBK-UHFFFAOYSA-N
XLogP3.95
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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]-N-methoxy-N-methylcyclohex-3-ene-1-carboxamide
CID 123194469
[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperidin-1-ium-1-ylmethanone
CID 144954288
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]-hydroxymethylidene]-methyl-pentylazanium
CID 144954390
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
4-[[4-[4-(piperidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylic acid
CID 146418217
(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
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
[2-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-en-1-yl]methanone
CID 144954324
5-ethyl-2-[4-[[4-(4-ethylcyclohexen-1-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]pyrimidine
CID 135370437
[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

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]-piperazin-1-ylmethanone?
The IUPAC name of [4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperazin-1-ylmethanone (CID 129104890) is [4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperazin-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]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperazin-1-ylmethanone is CCc1cnc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CCNCC5)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]-piperazin-1-ylmethanone?
The InChIKey is SVQWUJWYFFFFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O2/c1-2-22-19-31-29(32-20-22)34-15-11-23(12-16-34)21-36-27-9-7-25(8-10-27)24-3-5-26(6-4-24)28(35)33-17-13-30-14-18-33/h3,7-10,19-20,23,26,30H,2,4-6,11-18,21H2,1H3.
What are the key properties of [4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperazin-1-ylmethanone?
[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperazin-1-ylmethanone has a molecular weight of 489.66 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]-piperazin-1-ylmethanone is sourced from PubChem (CID 129104890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).