(2S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-[[2-(2-methoxyphenyl)naphthalen-1-yl]methyl]-2-methyl-3-oxopropanenitrile

C32H30ClN3O2 — CID 69134168

IUPAC(2S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-[[2-(2-methoxyphenyl)naphthalen-1-yl]methyl]-2-methyl-3-oxopropanenitrile
SMILESCOc1ccccc1-c1ccc2ccccc2c1C[C@@](C)(C#N)C(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C32H30ClN3O2/c1-32(22-34,31(37)36-19-17-35(18-20-36)29-13-7-6-12-28(29)33)21-27-24-10-4-3-9-23(24)15-16-25(27)26-11-5-8-14-30(26)38-2/h3-16H,17-21H2,1-2H3/t32-/m0/s1
InChIKeyXRXSMEQXOUIJDA-YTTGMZPUSA-N
MW524.06 g/mol
LogP6.59
Rot. Bonds6

About (2S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-[[2-(2-methoxyphenyl)naphthalen-1-yl]methyl]-2-methyl-3-oxopropanenitrile

(2S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-[[2-(2-methoxyphenyl)naphthalen-1-yl]methyl]-2-methyl-3-oxopropanenitrile (PubChem CID 69134168) has the molecular formula C32H30ClN3O2 and a molecular weight of 524.06 g/mol. Its IUPAC name is (2S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-[[2-(2-methoxyphenyl)naphthalen-1-yl]methyl]-2-methyl-3-oxopropanenitrile.

Molecular Properties

Compound Name(2S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-[[2-(2-methoxyphenyl)naphthalen-1-yl]methyl]-2-methyl-3-oxopropanenitrile
PubChem CID69134168
Molecular FormulaC32H30ClN3O2
Molecular Weight524.06 g/mol
Exact Mass523.20
IUPAC Name(2S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-[[2-(2-methoxyphenyl)naphthalen-1-yl]methyl]-2-methyl-3-oxopropanenitrile
SMILESCOc1ccccc1-c1ccc2ccccc2c1C[C@@](C)(C#N)C(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C32H30ClN3O2/c1-32(22-34,31(37)36-19-17-35(18-20-36)29-13-7-6-12-28(29)33)21-27-24-10-4-3-9-23(24)15-16-25(27)26-11-5-8-14-30(26)38-2/h3-16H,17-21H2,1-2H3/t32-/m0/s1
InChIKeyXRXSMEQXOUIJDA-YTTGMZPUSA-N
XLogP6.59
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.06
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,3-difluorophenyl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
CID 11191703
(3S)-2-[4-(2,3-difluorophenyl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
CID 69133603
(2S,3S)-2-[4-(2,3-dihydro-1H-inden-4-yl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
CID 11752890
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 46559839
(3-chloro-4,5-dimethoxyphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 9082279
(3,5-dichloro-4-methoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 9034132
4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 55345738
[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42537622
2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]benzo[f]chromen-3-one
CID 19132811
(2S)-2-(azetidine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
CID 69133435
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108959153
1-(2-chlorophenyl)-4-(4-methoxynaphthalen-1-yl)sulfonylpiperazine
CID 1296699

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-[[2-(2-methoxyphenyl)naphthalen-1-yl]methyl]-2-methyl-3-oxopropanenitrile?
The IUPAC name of (2S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-[[2-(2-methoxyphenyl)naphthalen-1-yl]methyl]-2-methyl-3-oxopropanenitrile (CID 69134168) is (2S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-[[2-(2-methoxyphenyl)naphthalen-1-yl]methyl]-2-methyl-3-oxopropanenitrile.
What is the SMILES notation for (2S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-[[2-(2-methoxyphenyl)naphthalen-1-yl]methyl]-2-methyl-3-oxopropanenitrile?
The canonical SMILES for (2S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-[[2-(2-methoxyphenyl)naphthalen-1-yl]methyl]-2-methyl-3-oxopropanenitrile is COc1ccccc1-c1ccc2ccccc2c1C[C@@](C)(C#N)C(=O)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of (2S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-[[2-(2-methoxyphenyl)naphthalen-1-yl]methyl]-2-methyl-3-oxopropanenitrile?
The InChIKey is XRXSMEQXOUIJDA-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H30ClN3O2/c1-32(22-34,31(37)36-19-17-35(18-20-36)29-13-7-6-12-28(29)33)21-27-24-10-4-3-9-23(24)15-16-25(27)26-11-5-8-14-30(26)38-2/h3-16H,17-21H2,1-2H3/t32-/m0/s1.
What are the key properties of (2S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-[[2-(2-methoxyphenyl)naphthalen-1-yl]methyl]-2-methyl-3-oxopropanenitrile?
(2S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-[[2-(2-methoxyphenyl)naphthalen-1-yl]methyl]-2-methyl-3-oxopropanenitrile has a molecular weight of 524.06 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-[[2-(2-methoxyphenyl)naphthalen-1-yl]methyl]-2-methyl-3-oxopropanenitrile is sourced from PubChem (CID 69134168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).