[(2S)-1-[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate

C23H28N4O5 — CID 46084330

IUPAC[(2S)-1-[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate
SMILESCOc1ccc(CNC(=O)c2cccnc2N2CCN(C(=O)[C@H](C)OC(C)=O)CC2)cc1
InChIInChI=1S/C23H28N4O5/c1-16(32-17(2)28)23(30)27-13-11-26(12-14-27)21-20(5-4-10-24-21)22(29)25-15-18-6-8-19(31-3)9-7-18/h4-10,16H,11-15H2,1-3H3,(H,25,29)/t16-/m0/s1
InChIKeyNFOALOKQEHFNGY-INIZCTEOSA-N
MW440.50 g/mol
LogP1.62
Rot. Bonds7

About [(2S)-1-[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate

[(2S)-1-[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate (PubChem CID 46084330) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is [(2S)-1-[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate
PubChem CID46084330
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name[(2S)-1-[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate
SMILESCOc1ccc(CNC(=O)c2cccnc2N2CCN(C(=O)[C@H](C)OC(C)=O)CC2)cc1
InChIInChI=1S/C23H28N4O5/c1-16(32-17(2)28)23(30)27-13-11-26(12-14-27)21-20(5-4-10-24-21)22(29)25-15-18-6-8-19(31-3)9-7-18/h4-10,16H,11-15H2,1-3H3,(H,25,29)/t16-/m0/s1
InChIKeyNFOALOKQEHFNGY-INIZCTEOSA-N
XLogP1.62
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate with MolForge

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-[4-(2-methylpentanoyl)piperazin-1-yl]pyridine-3-carboxamide
CID 46084391
N-[(3-fluorophenyl)methyl]-4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxamide
CID 46084660
ethyl 4-[[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]butanoate
CID 46084667
N-(2-chloro-5-methylphenyl)-4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxamide
CID 46084656
N-[(4-methoxyphenyl)methyl]-2-(3-phenylpiperazin-1-yl)pyridine-3-carboxamide
CID 53180638
N-[[4-(2-methoxyethoxy)phenyl]methyl]-2-morpholin-4-ylpyridine-3-carboxamide
CID 55743673
2-[(4-methoxyphenyl)methylcarbamoyl]pyridine-3-carboxylic acid
CID 19154817
2-(4-acetylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109302990
N-[(4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 27516864
2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
CID 84576958
2-(cyclopropylamino)-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 84573928
2-pyrrolidin-1-yl-N-[(3,4,5-trimethoxyphenyl)methyl]pyridine-3-carboxamide
CID 17482313

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate?
The IUPAC name of [(2S)-1-[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate (CID 46084330) is [(2S)-1-[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [(2S)-1-[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate is COc1ccc(CNC(=O)c2cccnc2N2CCN(C(=O)[C@H](C)OC(C)=O)CC2)cc1.
What is the InChIKey of [(2S)-1-[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate?
The InChIKey is NFOALOKQEHFNGY-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-16(32-17(2)28)23(30)27-13-11-26(12-14-27)21-20(5-4-10-24-21)22(29)25-15-18-6-8-19(31-3)9-7-18/h4-10,16H,11-15H2,1-3H3,(H,25,29)/t16-/m0/s1.
What are the key properties of [(2S)-1-[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate?
[(2S)-1-[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate has a molecular weight of 440.50 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 46084330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).