1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]pyrrolidin-3-one

C29H36N4O3 — CID 126640295

IUPAC1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]pyrrolidin-3-one
SMILESCCc1cnc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CCC(=O)C5)CC4)cc3)CC2)nc1
InChIInChI=1S/C29H36N4O3/c1-2-21-17-30-29(31-18-21)32-14-11-22(12-15-32)20-36-27-9-7-24(8-10-27)23-3-5-25(6-4-23)28(35)33-16-13-26(34)19-33/h3,7-10,17-18,22,25H,2,4-6,11-16,19-20H2,1H3
InChIKeyRWRSRXRPVARULV-UHFFFAOYSA-N
MW488.63 g/mol
LogP4.32
Rot. Bonds7

About 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]pyrrolidin-3-one

1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]pyrrolidin-3-one (PubChem CID 126640295) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]pyrrolidin-3-one.

Molecular Properties

Compound Name1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]pyrrolidin-3-one
PubChem CID126640295
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]pyrrolidin-3-one
SMILESCCc1cnc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CCC(=O)C5)CC4)cc3)CC2)nc1
InChIInChI=1S/C29H36N4O3/c1-2-21-17-30-29(31-18-21)32-14-11-22(12-15-32)20-36-27-9-7-24(8-10-27)23-3-5-25(6-4-23)28(35)33-16-13-26(34)19-33/h3,7-10,17-18,22,25H,2,4-6,11-16,19-20H2,1H3
InChIKeyRWRSRXRPVARULV-UHFFFAOYSA-N
XLogP4.32
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperazin-1-ylmethanone
CID 129104890
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]-piperidin-1-ium-1-ylmethanone
CID 144954288
[[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
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
[4-[4-[[1-(5-ethyl-1,2-dihydropyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-(3-methoxyiminoazetidin-1-yl)methanone
CID 126662066

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]pyrrolidin-3-one?
The IUPAC name of 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]pyrrolidin-3-one (CID 126640295) is 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]pyrrolidin-3-one.
What is the SMILES notation for 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]pyrrolidin-3-one?
The canonical SMILES for 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]pyrrolidin-3-one is CCc1cnc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CCC(=O)C5)CC4)cc3)CC2)nc1.
What is the InChIKey of 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]pyrrolidin-3-one?
The InChIKey is RWRSRXRPVARULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-2-21-17-30-29(31-18-21)32-14-11-22(12-15-32)20-36-27-9-7-24(8-10-27)23-3-5-25(6-4-23)28(35)33-16-13-26(34)19-33/h3,7-10,17-18,22,25H,2,4-6,11-16,19-20H2,1H3.
What are the key properties of 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]pyrrolidin-3-one?
1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]pyrrolidin-3-one has a molecular weight of 488.63 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]pyrrolidin-3-one is sourced from PubChem (CID 126640295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).