ethane;3-methyl-3-phosphanylbut-1-en-2-ol;(6E)-3-[4-(4-pentan-3-yloxypiperidin-1-yl)phenyl]-6-propylidenepiperidin-2-one

C33H59N2O3P — CID 177364491

IUPACethane;3-methyl-3-phosphanylbut-1-en-2-ol;(6E)-3-[4-(4-pentan-3-yloxypiperidin-1-yl)phenyl]-6-propylidenepiperidin-2-one
SMILESC=C(O)C(C)(C)P.CC.CC.CC/C=C1\CCC(c2ccc(N3CCC(OC(CC)CC)CC3)cc2)C(=O)N1
InChIInChI=1S/C24H36N2O2.C5H11OP.2C2H6/c1-4-7-19-10-13-23(24(27)25-19)18-8-11-20(12-9-18)26-16-14-22(15-17-26)28-21(5-2)6-3;1-4(6)5(2,3)7;2*1-2/h7-9,11-12,21-23H,4-6,10,13-17H2,1-3H3,(H,25,27);6H,1,7H2,2-3H3;2*1-2H3/b19-7+;;;
InChIKeyWOTKJRXHYNQPGI-WIYBVXJXSA-N
MW562.82 g/mol
LogP8.91
Rot. Bonds8

About ethane;3-methyl-3-phosphanylbut-1-en-2-ol;(6E)-3-[4-(4-pentan-3-yloxypiperidin-1-yl)phenyl]-6-propylidenepiperidin-2-one

ethane;3-methyl-3-phosphanylbut-1-en-2-ol;(6E)-3-[4-(4-pentan-3-yloxypiperidin-1-yl)phenyl]-6-propylidenepiperidin-2-one (PubChem CID 177364491) has the molecular formula C33H59N2O3P and a molecular weight of 562.82 g/mol. Its IUPAC name is ethane;3-methyl-3-phosphanylbut-1-en-2-ol;(6E)-3-[4-(4-pentan-3-yloxypiperidin-1-yl)phenyl]-6-propylidenepiperidin-2-one.

Molecular Properties

Compound Nameethane;3-methyl-3-phosphanylbut-1-en-2-ol;(6E)-3-[4-(4-pentan-3-yloxypiperidin-1-yl)phenyl]-6-propylidenepiperidin-2-one
PubChem CID177364491
Molecular FormulaC33H59N2O3P
Molecular Weight562.82 g/mol
Exact Mass562.43
IUPAC Nameethane;3-methyl-3-phosphanylbut-1-en-2-ol;(6E)-3-[4-(4-pentan-3-yloxypiperidin-1-yl)phenyl]-6-propylidenepiperidin-2-one
SMILESC=C(O)C(C)(C)P.CC.CC.CC/C=C1\CCC(c2ccc(N3CCC(OC(CC)CC)CC3)cc2)C(=O)N1
InChIInChI=1S/C24H36N2O2.C5H11OP.2C2H6/c1-4-7-19-10-13-23(24(27)25-19)18-8-11-20(12-9-18)26-16-14-22(15-17-26)28-21(5-2)6-3;1-4(6)5(2,3)7;2*1-2/h7-9,11-12,21-23H,4-6,10,13-17H2,1-3H3,(H,25,27);6H,1,7H2,2-3H3;2*1-2H3/b19-7+;;;
InChIKeyWOTKJRXHYNQPGI-WIYBVXJXSA-N
XLogP8.91
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.82
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethane;3-methyl-3-phosphanylbut-1-en-2-ol;(6E)-3-[4-(4-pentan-3-yloxypiperidin-1-yl)phenyl]-6-propylidenepiperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]piperidine-2,6-dione
CID 178116151
[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methylcarbamic acid
CID 174225411
2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]acetaldehyde;dihydrochloride
CID 171820884
tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 170979463
3-[4-[4-(cyclohexylmethylamino)piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 171406493
tert-butyl 4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3-methylazetidin-3-yl]piperazine-1-carboxylate
CID 177364649
tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 178005256
3-[4-[4-[4-(hydroxymethyl)cyclohexyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 170325363
3-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]piperidine-2,6-dione;ethane
CID 177052728
tert-butyl N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate
CID 170737838
(3R)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidine-3-carboxamide
CID 171063396
3-[4-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 172630584

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-3-phosphanylbut-1-en-2-ol;(6E)-3-[4-(4-pentan-3-yloxypiperidin-1-yl)phenyl]-6-propylidenepiperidin-2-one?
The IUPAC name of ethane;3-methyl-3-phosphanylbut-1-en-2-ol;(6E)-3-[4-(4-pentan-3-yloxypiperidin-1-yl)phenyl]-6-propylidenepiperidin-2-one (CID 177364491) is ethane;3-methyl-3-phosphanylbut-1-en-2-ol;(6E)-3-[4-(4-pentan-3-yloxypiperidin-1-yl)phenyl]-6-propylidenepiperidin-2-one.
What is the SMILES notation for ethane;3-methyl-3-phosphanylbut-1-en-2-ol;(6E)-3-[4-(4-pentan-3-yloxypiperidin-1-yl)phenyl]-6-propylidenepiperidin-2-one?
The canonical SMILES for ethane;3-methyl-3-phosphanylbut-1-en-2-ol;(6E)-3-[4-(4-pentan-3-yloxypiperidin-1-yl)phenyl]-6-propylidenepiperidin-2-one is C=C(O)C(C)(C)P.CC.CC.CC/C=C1\CCC(c2ccc(N3CCC(OC(CC)CC)CC3)cc2)C(=O)N1.
What is the InChIKey of ethane;3-methyl-3-phosphanylbut-1-en-2-ol;(6E)-3-[4-(4-pentan-3-yloxypiperidin-1-yl)phenyl]-6-propylidenepiperidin-2-one?
The InChIKey is WOTKJRXHYNQPGI-WIYBVXJXSA-N. The full InChI is InChI=1S/C24H36N2O2.C5H11OP.2C2H6/c1-4-7-19-10-13-23(24(27)25-19)18-8-11-20(12-9-18)26-16-14-22(15-17-26)28-21(5-2)6-3;1-4(6)5(2,3)7;2*1-2/h7-9,11-12,21-23H,4-6,10,13-17H2,1-3H3,(H,25,27);6H,1,7H2,2-3H3;2*1-2H3/b19-7+;;;.
What are the key properties of ethane;3-methyl-3-phosphanylbut-1-en-2-ol;(6E)-3-[4-(4-pentan-3-yloxypiperidin-1-yl)phenyl]-6-propylidenepiperidin-2-one?
ethane;3-methyl-3-phosphanylbut-1-en-2-ol;(6E)-3-[4-(4-pentan-3-yloxypiperidin-1-yl)phenyl]-6-propylidenepiperidin-2-one has a molecular weight of 562.82 g/mol, XLogP of 8.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-3-phosphanylbut-1-en-2-ol;(6E)-3-[4-(4-pentan-3-yloxypiperidin-1-yl)phenyl]-6-propylidenepiperidin-2-one is sourced from PubChem (CID 177364491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).