2-[4-[[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone

C23H36N4O4 — CID 132778983

IUPAC2-[4-[[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone
SMILESCN1CCN(CC2(O)CCN(Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2)CC1
InChIInChI=1S/C23H36N4O4/c1-24-8-10-25(11-9-24)18-23(29)6-7-26(19-23)16-20-2-4-21(5-3-20)31-17-22(28)27-12-14-30-15-13-27/h2-5,29H,6-19H2,1H3
InChIKeyZDQKCIJOUMSIBO-UHFFFAOYSA-N
MW432.57 g/mol
LogP0.11
Rot. Bonds7

About 2-[4-[[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone

2-[4-[[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone (PubChem CID 132778983) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is 2-[4-[[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone
PubChem CID132778983
Molecular FormulaC23H36N4O4
Molecular Weight432.57 g/mol
Exact Mass432.27
IUPAC Name2-[4-[[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone
SMILESCN1CCN(CC2(O)CCN(Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2)CC1
InChIInChI=1S/C23H36N4O4/c1-24-8-10-25(11-9-24)18-23(29)6-7-26(19-23)16-20-2-4-21(5-3-20)31-17-22(28)27-12-14-30-15-13-27/h2-5,29H,6-19H2,1H3
InChIKeyZDQKCIJOUMSIBO-UHFFFAOYSA-N
XLogP0.11
TPSA68.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(3-ethyl-3-hydroxypiperidin-1-yl)methyl]phenoxy]-1-morpholin-4-ylethanone
CID 77093029
2-[4-[[(3S)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 129460105
1-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 155983602
2-(4-methylphenoxy)-1-morpholin-4-ylethanone
CID 674914
2-[3-hydroxy-3-[(4-methylphenoxy)methyl]pyrrolidin-1-yl]-1-morpholin-4-ylethanone
CID 132764303
2-[4-(ethylaminomethyl)phenoxy]-1-morpholin-4-ylethanone
CID 43276966
2-(4-hydroxyphenoxy)-1-morpholin-4-ylethanone
CID 43143408
2-[4-(hydroxymethyl)phenoxy]-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)ethanone
CID 138035512
3-(morpholin-4-ylmethyl)-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidin-3-ol
CID 132771184
2-[4-[[[(3R)-3-hydroxy-1-pyridin-2-ylpyrrolidin-3-yl]methyl-methylamino]methyl]phenoxy]-1-morpholin-4-ylethanone
CID 129457900
(3S)-1-[[4-(2-fluoroethoxy)phenyl]methyl]-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-3-ol
CID 129458541
2-[4-[[methyl-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]methyl]phenoxy]-1-morpholin-4-ylethanone
CID 77091308

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone (CID 132778983) is 2-[4-[[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone is CN1CCN(CC2(O)CCN(Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2)CC1.
What is the InChIKey of 2-[4-[[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone?
The InChIKey is ZDQKCIJOUMSIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4/c1-24-8-10-25(11-9-24)18-23(29)6-7-26(19-23)16-20-2-4-21(5-3-20)31-17-22(28)27-12-14-30-15-13-27/h2-5,29H,6-19H2,1H3.
What are the key properties of 2-[4-[[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone?
2-[4-[[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone has a molecular weight of 432.57 g/mol, XLogP of 0.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone is sourced from PubChem (CID 132778983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).