4-[[1-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid

C23H30ClN5O6 — CID 175325032

IUPAC4-[[1-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid
SMILESO=C1CCN(c2cc(OCC(=O)N3CCC(CN4CCN(C(=O)O)CC4)CC3)ccc2Cl)C(=O)N1
InChIInChI=1S/C23H30ClN5O6/c24-18-2-1-17(13-19(18)29-8-5-20(30)25-22(29)32)35-15-21(31)27-6-3-16(4-7-27)14-26-9-11-28(12-10-26)23(33)34/h1-2,13,16H,3-12,14-15H2,(H,33,34)(H,25,30,32)
InChIKeyVBLZJWLSMVZCIT-UHFFFAOYSA-N
MW507.98 g/mol
LogP1.70
Rot. Bonds6

About 4-[[1-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid

4-[[1-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid (PubChem CID 175325032) has the molecular formula C23H30ClN5O6 and a molecular weight of 507.98 g/mol. Its IUPAC name is 4-[[1-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid
PubChem CID175325032
Molecular FormulaC23H30ClN5O6
Molecular Weight507.98 g/mol
Exact Mass507.19
IUPAC Name4-[[1-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid
SMILESO=C1CCN(c2cc(OCC(=O)N3CCC(CN4CCN(C(=O)O)CC4)CC3)ccc2Cl)C(=O)N1
InChIInChI=1S/C23H30ClN5O6/c24-18-2-1-17(13-19(18)29-8-5-20(30)25-22(29)32)35-15-21(31)27-6-3-16(4-7-27)14-26-9-11-28(12-10-26)23(33)34/h1-2,13,16H,3-12,14-15H2,(H,33,34)(H,25,30,32)
InChIKeyVBLZJWLSMVZCIT-UHFFFAOYSA-N
XLogP1.70
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.98
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-chloro-5-[2-[4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione
CID 174198515
1-[2-chloro-5-[2-oxo-2-[4-(piperazin-1-ylmethyl)piperidin-1-yl]ethoxy]phenyl]pyrimidine-2,4-dione
CID 174206311
1-[5-[2-[4-(4-aminopiperidine-1-carbonyl)piperidin-1-yl]-2-oxoethoxy]-2-methylphenyl]-1,3-diazinane-2,4-dione
CID 172604117
1-[2-chloro-4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione
CID 170953556
ethyl 4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]cyclohexane-1-carboxylate
CID 172604083
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
1-[2-chloro-5-[4-(3-hydroxypropyl)piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione
CID 171484986
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
1-[4-(2-oxo-2-piperazin-1-ylethoxy)phenyl]-1,3-diazinane-2,4-dione
CID 167478438
6-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-3,4-dihydro-1H-quinolin-2-one
CID 24650648
2-(4-chloro-3-methylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60958047
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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 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) is 4-[[1-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[1-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[1-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid is O=C1CCN(c2cc(OCC(=O)N3CCC(CN4CCN(C(=O)O)CC4)CC3)ccc2Cl)C(=O)N1.
What is the InChIKey of 4-[[1-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid?
The InChIKey is VBLZJWLSMVZCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O6/c24-18-2-1-17(13-19(18)29-8-5-20(30)25-22(29)32)35-15-21(31)27-6-3-16(4-7-27)14-26-9-11-28(12-10-26)23(33)34/h1-2,13,16H,3-12,14-15H2,(H,33,34)(H,25,30,32).
What are the key properties of 4-[[1-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid?
4-[[1-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid has a molecular weight of 507.98 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175325032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).