2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]-N-[1-[[1-(2-oxopropyl)piperidin-4-yl]methyl]piperidin-4-yl]acetamide

C27H39N5O5 — CID 172604979

IUPAC2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]-N-[1-[[1-(2-oxopropyl)piperidin-4-yl]methyl]piperidin-4-yl]acetamide
SMILESCC(=O)CN1CCC(CN2CCC(NC(=O)COc3ccc(C)c(N4CCC(=O)NC4=O)c3)CC2)CC1
InChIInChI=1S/C27H39N5O5/c1-19-3-4-23(15-24(19)32-14-9-25(34)29-27(32)36)37-18-26(35)28-22-7-12-31(13-8-22)17-21-5-10-30(11-6-21)16-20(2)33/h3-4,15,21-22H,5-14,16-18H2,1-2H3,(H,28,35)(H,29,34,36)
InChIKeySSIGAXOHVZHQBD-UHFFFAOYSA-N
MW513.64 g/mol
LogP1.70
Rot. Bonds9

About 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]-N-[1-[[1-(2-oxopropyl)piperidin-4-yl]methyl]piperidin-4-yl]acetamide

2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]-N-[1-[[1-(2-oxopropyl)piperidin-4-yl]methyl]piperidin-4-yl]acetamide (PubChem CID 172604979) has the molecular formula C27H39N5O5 and a molecular weight of 513.64 g/mol. Its IUPAC name is 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]-N-[1-[[1-(2-oxopropyl)piperidin-4-yl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]-N-[1-[[1-(2-oxopropyl)piperidin-4-yl]methyl]piperidin-4-yl]acetamide
PubChem CID172604979
Molecular FormulaC27H39N5O5
Molecular Weight513.64 g/mol
Exact Mass513.30
IUPAC Name2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]-N-[1-[[1-(2-oxopropyl)piperidin-4-yl]methyl]piperidin-4-yl]acetamide
SMILESCC(=O)CN1CCC(CN2CCC(NC(=O)COc3ccc(C)c(N4CCC(=O)NC4=O)c3)CC2)CC1
InChIInChI=1S/C27H39N5O5/c1-19-3-4-23(15-24(19)32-14-9-25(34)29-27(32)36)37-18-26(35)28-22-7-12-31(13-8-22)17-21-5-10-30(11-6-21)16-20(2)33/h3-4,15,21-22H,5-14,16-18H2,1-2H3,(H,28,35)(H,29,34,36)
InChIKeySSIGAXOHVZHQBD-UHFFFAOYSA-N
XLogP1.70
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]-N-[1-[[1-(2-oxoethyl)piperidin-4-yl]methyl]piperidin-4-yl]acetamide
CID 172604306
N-cyclohexyl-2-[3-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetamide
CID 172604127
1-[5-[2-[4-(4-aminopiperidine-1-carbonyl)piperidin-1-yl]-2-oxoethoxy]-2-methylphenyl]-1,3-diazinane-2,4-dione
CID 172604117
4-[[1-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid
CID 175325032
3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methyl-N-(piperidin-4-ylmethyl)benzamide
CID 175658269
2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde;1-methyl-4-(piperidin-4-ylmethyl)piperidine
CID 172604770
ethyl 4-[[2-(3-ethoxyphenoxy)acetyl]amino]piperidine-1-carboxylate
CID 112977740
1-[2-methyl-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione
CID 171484884
N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 78901883
2-(4-ethynylphenoxy)-N-[1-[3-(3-fluoro-4-methylphenoxy)-2-oxopropyl]piperidin-4-yl]acetamide
CID 163557537
N,N-dimethylethanamine;2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde
CID 172604910
2-[2-chloro-5-[2-[[4-[4-[[4-[1-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-4-ethoxy-3-fluorobenzamide
CID 172604966

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]-N-[1-[[1-(2-oxopropyl)piperidin-4-yl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]-N-[1-[[1-(2-oxopropyl)piperidin-4-yl]methyl]piperidin-4-yl]acetamide (CID 172604979) is 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]-N-[1-[[1-(2-oxopropyl)piperidin-4-yl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]-N-[1-[[1-(2-oxopropyl)piperidin-4-yl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]-N-[1-[[1-(2-oxopropyl)piperidin-4-yl]methyl]piperidin-4-yl]acetamide is CC(=O)CN1CCC(CN2CCC(NC(=O)COc3ccc(C)c(N4CCC(=O)NC4=O)c3)CC2)CC1.
What is the InChIKey of 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]-N-[1-[[1-(2-oxopropyl)piperidin-4-yl]methyl]piperidin-4-yl]acetamide?
The InChIKey is SSIGAXOHVZHQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O5/c1-19-3-4-23(15-24(19)32-14-9-25(34)29-27(32)36)37-18-26(35)28-22-7-12-31(13-8-22)17-21-5-10-30(11-6-21)16-20(2)33/h3-4,15,21-22H,5-14,16-18H2,1-2H3,(H,28,35)(H,29,34,36).
What are the key properties of 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]-N-[1-[[1-(2-oxopropyl)piperidin-4-yl]methyl]piperidin-4-yl]acetamide?
2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]-N-[1-[[1-(2-oxopropyl)piperidin-4-yl]methyl]piperidin-4-yl]acetamide has a molecular weight of 513.64 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]-N-[1-[[1-(2-oxopropyl)piperidin-4-yl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 172604979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).