2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone

C29H37N5O4 — CID 11497278

IUPAC2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
SMILESCC(C)(Cc1cccc(CC(=O)N2CCN(c3ccncc3)CC2)c1)NCC(O)c1ccc(O)c(CO)n1
InChIInChI=1S/C29H37N5O4/c1-29(2,31-19-27(37)24-6-7-26(36)25(20-35)32-24)18-22-5-3-4-21(16-22)17-28(38)34-14-12-33(13-15-34)23-8-10-30-11-9-23/h3-11,16,27,31,35-37H,12-15,17-20H2,1-2H3
InChIKeyUKGHPMLFERCGHR-UHFFFAOYSA-N
MW519.65 g/mol
LogP2.21
Rot. Bonds10

About 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone

2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone (PubChem CID 11497278) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
PubChem CID11497278
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Name2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
SMILESCC(C)(Cc1cccc(CC(=O)N2CCN(c3ccncc3)CC2)c1)NCC(O)c1ccc(O)c(CO)n1
InChIInChI=1S/C29H37N5O4/c1-29(2,31-19-27(37)24-6-7-26(36)25(20-35)32-24)18-22-5-3-4-21(16-22)17-28(38)34-14-12-33(13-15-34)23-8-10-30-11-9-23/h3-11,16,27,31,35-37H,12-15,17-20H2,1-2H3
InChIKeyUKGHPMLFERCGHR-UHFFFAOYSA-N
XLogP2.21
TPSA122.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 11634492
1-(4-acetylpiperazin-1-yl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]ethanone
CID 68837079
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 68837753
1-[4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]phenyl]pyrrolidin-2-one
CID 9255742
1-(4-phenyl-1,4-diazepan-1-yl)-2-pyridin-4-ylethanone
CID 91781163
2-(3,5-dimethylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 9048338
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-4-ylethanone
CID 110697261
2-(3-hydroxyphenyl)-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 61399745
2,2-dimethyl-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817960
1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110817966
tert-butyl N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]carbamate
CID 78813690

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone (CID 11497278) is 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone is CC(C)(Cc1cccc(CC(=O)N2CCN(c3ccncc3)CC2)c1)NCC(O)c1ccc(O)c(CO)n1.
What is the InChIKey of 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone?
The InChIKey is UKGHPMLFERCGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-29(2,31-19-27(37)24-6-7-26(36)25(20-35)32-24)18-22-5-3-4-21(16-22)17-28(38)34-14-12-33(13-15-34)23-8-10-30-11-9-23/h3-11,16,27,31,35-37H,12-15,17-20H2,1-2H3.
What are the key properties of 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone?
2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone has a molecular weight of 519.65 g/mol, XLogP of 2.21, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 11497278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).