1-[(2R)-2-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-2-ylmethylamino)benzoyl]piperazin-1-yl]ethanone

C27H30N4O3 — CID 129459608

IUPAC1-[(2R)-2-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-2-ylmethylamino)benzoyl]piperazin-1-yl]ethanone
SMILESCOc1ccc([C@@H]2CN(C(=O)c3ccc(C)c(NCc4ccccn4)c3)CCN2C(C)=O)cc1
InChIInChI=1S/C27H30N4O3/c1-19-7-8-22(16-25(19)29-17-23-6-4-5-13-28-23)27(33)30-14-15-31(20(2)32)26(18-30)21-9-11-24(34-3)12-10-21/h4-13,16,26,29H,14-15,17-18H2,1-3H3/t26-/m0/s1
InChIKeyYEEMTYRRKCVPSO-SANMLTNESA-N
MW458.56 g/mol
LogP4.06
Rot. Bonds6

About 1-[(2R)-2-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-2-ylmethylamino)benzoyl]piperazin-1-yl]ethanone

1-[(2R)-2-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-2-ylmethylamino)benzoyl]piperazin-1-yl]ethanone (PubChem CID 129459608) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-[(2R)-2-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-2-ylmethylamino)benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-2-ylmethylamino)benzoyl]piperazin-1-yl]ethanone
PubChem CID129459608
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name1-[(2R)-2-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-2-ylmethylamino)benzoyl]piperazin-1-yl]ethanone
SMILESCOc1ccc([C@@H]2CN(C(=O)c3ccc(C)c(NCc4ccccn4)c3)CCN2C(C)=O)cc1
InChIInChI=1S/C27H30N4O3/c1-19-7-8-22(16-25(19)29-17-23-6-4-5-13-28-23)27(33)30-14-15-31(20(2)32)26(18-30)21-9-11-24(34-3)12-10-21/h4-13,16,26,29H,14-15,17-18H2,1-3H3/t26-/m0/s1
InChIKeyYEEMTYRRKCVPSO-SANMLTNESA-N
XLogP4.06
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2R)-2-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-2-ylmethylamino)benzoyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[3-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazin-1-yl]ethanone
CID 132767525
1-[2-(2-methoxyphenyl)-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-1-yl]ethanone
CID 132767523
1-[(3R)-3-(4-methoxyphenyl)-4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 124960055
1-[3-(4-methoxyphenyl)-4-[4-methoxy-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-1-yl]ethanone
CID 155986617
[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[(3S)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 129458362
[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone
CID 129454120
1-[(3S)-3-(4-methoxyphenyl)-4-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 124960795
1-[(2R)-4-[3-[(3-fluorophenyl)methoxy]benzoyl]-2-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 124975618
[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110151404
4-methyl-2-[(2R)-1-[4-methyl-3-(pyridin-2-ylmethylamino)benzoyl]pyrrolidin-2-yl]pyrimidine-5-carboxamide
CID 92637122
1-[(2R)-4-(3-methylpyridine-2-carbonyl)-2-phenylpiperazin-1-yl]ethanone
CID 124948188
N-[1-[(3R)-4-acetyl-3-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2-(2-fluorophenyl)acetamide
CID 124990550

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-2-ylmethylamino)benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[(2R)-2-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-2-ylmethylamino)benzoyl]piperazin-1-yl]ethanone (CID 129459608) is 1-[(2R)-2-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-2-ylmethylamino)benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-2-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-2-ylmethylamino)benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-2-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-2-ylmethylamino)benzoyl]piperazin-1-yl]ethanone is COc1ccc([C@@H]2CN(C(=O)c3ccc(C)c(NCc4ccccn4)c3)CCN2C(C)=O)cc1.
What is the InChIKey of 1-[(2R)-2-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-2-ylmethylamino)benzoyl]piperazin-1-yl]ethanone?
The InChIKey is YEEMTYRRKCVPSO-SANMLTNESA-N. The full InChI is InChI=1S/C27H30N4O3/c1-19-7-8-22(16-25(19)29-17-23-6-4-5-13-28-23)27(33)30-14-15-31(20(2)32)26(18-30)21-9-11-24(34-3)12-10-21/h4-13,16,26,29H,14-15,17-18H2,1-3H3/t26-/m0/s1.
What are the key properties of 1-[(2R)-2-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-2-ylmethylamino)benzoyl]piperazin-1-yl]ethanone?
1-[(2R)-2-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-2-ylmethylamino)benzoyl]piperazin-1-yl]ethanone has a molecular weight of 458.56 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-2-ylmethylamino)benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 129459608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).