1-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-hydroxy-4-methylpentan-1-one

C24H31N3O4 — CID 157280221

IUPAC1-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-hydroxy-4-methylpentan-1-one
SMILESCC(C)(O)CCC(=O)N1CCN(Cc2ccc([C@H]3COc4cccnc4O3)cc2)CC1
InChIInChI=1S/C24H31N3O4/c1-24(2,29)10-9-22(28)27-14-12-26(13-15-27)16-18-5-7-19(8-6-18)21-17-30-20-4-3-11-25-23(20)31-21/h3-8,11,21,29H,9-10,12-17H2,1-2H3/t21-/m1/s1
InChIKeyKZRXKEWMNYCARI-OAQYLSRUSA-N
MW425.53 g/mol
LogP2.79
Rot. Bonds6

About 1-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-hydroxy-4-methylpentan-1-one

1-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-hydroxy-4-methylpentan-1-one (PubChem CID 157280221) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-hydroxy-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-hydroxy-4-methylpentan-1-one
PubChem CID157280221
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name1-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-hydroxy-4-methylpentan-1-one
SMILESCC(C)(O)CCC(=O)N1CCN(Cc2ccc([C@H]3COc4cccnc4O3)cc2)CC1
InChIInChI=1S/C24H31N3O4/c1-24(2,29)10-9-22(28)27-14-12-26(13-15-27)16-18-5-7-19(8-6-18)21-17-30-20-4-3-11-25-23(20)31-21/h3-8,11,21,29H,9-10,12-17H2,1-2H3/t21-/m1/s1
InChIKeyKZRXKEWMNYCARI-OAQYLSRUSA-N
XLogP2.79
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-hydroxy-4-methylpentan-1-one with MolForge

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Related Compounds

potassium;1-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-hydroxy-4-methylpentan-1-one;1-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid;hydride;methane
CID 157280220
4-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperazine-1-carboxamide
CID 78164220
N-[3-[4-[[4-[6-[[4-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide
CID 123345669
1-[2-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 71737477
4-[1-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperidin-4-yl]cyclohexane-1-carboxylic acid
CID 78164760
7-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
CID 71736855
potassium;1-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid;[1-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-(3-hydroxyazetidin-1-yl)methanone;hydride
CID 159497696
3-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 77136917
N-[(1R,5R)-8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 71735245
(8aR)-7-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;methane
CID 157277766
1-[(1S)-5-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxyethanone
CID 129107671
[(1S,5R)-3-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 129094545

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-hydroxy-4-methylpentan-1-one?
The IUPAC name of 1-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-hydroxy-4-methylpentan-1-one (CID 157280221) is 1-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-hydroxy-4-methylpentan-1-one.
What is the SMILES notation for 1-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-hydroxy-4-methylpentan-1-one?
The canonical SMILES for 1-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-hydroxy-4-methylpentan-1-one is CC(C)(O)CCC(=O)N1CCN(Cc2ccc([C@H]3COc4cccnc4O3)cc2)CC1.
What is the InChIKey of 1-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-hydroxy-4-methylpentan-1-one?
The InChIKey is KZRXKEWMNYCARI-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-24(2,29)10-9-22(28)27-14-12-26(13-15-27)16-18-5-7-19(8-6-18)21-17-30-20-4-3-11-25-23(20)31-21/h3-8,11,21,29H,9-10,12-17H2,1-2H3/t21-/m1/s1.
What are the key properties of 1-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-hydroxy-4-methylpentan-1-one?
1-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-hydroxy-4-methylpentan-1-one has a molecular weight of 425.53 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-hydroxy-4-methylpentan-1-one is sourced from PubChem (CID 157280221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).