N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[(2S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide

C23H33N5O3 — CID 25490337

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[(2S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
SMILESCOc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)Cc2cn(C)nc2C)c(C)c1C
InChIInChI=1S/C23H33N5O3/c1-15-16(2)21(31-6)8-7-18(15)14-28-10-9-24-23(30)20(28)11-22(29)26(4)12-19-13-27(5)25-17(19)3/h7-8,13,20H,9-12,14H2,1-6H3,(H,24,30)/t20-/m0/s1
InChIKeyWFVQXIRDNMXOIQ-FQEVSTJZSA-N
MW427.55 g/mol
LogP1.70
Rot. Bonds7

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[(2S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide

N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[(2S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide (PubChem CID 25490337) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[(2S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[(2S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
PubChem CID25490337
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[(2S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
SMILESCOc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)Cc2cn(C)nc2C)c(C)c1C
InChIInChI=1S/C23H33N5O3/c1-15-16(2)21(31-6)8-7-18(15)14-28-10-9-24-23(30)20(28)11-22(29)26(4)12-19-13-27(5)25-17(19)3/h7-8,13,20H,9-12,14H2,1-6H3,(H,24,30)/t20-/m0/s1
InChIKeyWFVQXIRDNMXOIQ-FQEVSTJZSA-N
XLogP1.70
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-2-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 45244517
ethyl 4-[2-[(2R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate
CID 25381314
2-[(2R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide
CID 95721705
N-cycloheptyl-2-[(2S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 42212392
N-butyl-2-[1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 45233537
N-(2-methoxyethyl)-2-[1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 56885671
2-[1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-propan-2-ylacetamide
CID 56898233
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 45169642
2-[(2R)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide
CID 25447578
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-5-ylmethyl)acetamide
CID 24791559
2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-propan-2-ylacetamide
CID 95716903
2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-2-ylmethyl)acetamide
CID 42515124

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[(2S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[(2S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide (CID 25490337) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[(2S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[(2S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[(2S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide is COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)Cc2cn(C)nc2C)c(C)c1C.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[(2S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide?
The InChIKey is WFVQXIRDNMXOIQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-15-16(2)21(31-6)8-7-18(15)14-28-10-9-24-23(30)20(28)11-22(29)26(4)12-19-13-27(5)25-17(19)3/h7-8,13,20H,9-12,14H2,1-6H3,(H,24,30)/t20-/m0/s1.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[(2S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[(2S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide has a molecular weight of 427.55 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[(2S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide is sourced from PubChem (CID 25490337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).