2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile

C18H18N4O2 — CID 171335654

IUPAC2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile
SMILESCOc1cccc(CN2CCN(c3ncccc3C#N)CC2=O)c1
InChIInChI=1S/C18H18N4O2/c1-24-16-6-2-4-14(10-16)12-21-8-9-22(13-17(21)23)18-15(11-19)5-3-7-20-18/h2-7,10H,8-9,12-13H2,1H3
InChIKeyIAUKKXCKBLDFTD-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.81
Rot. Bonds4

About 2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile

2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 171335654) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile
PubChem CID171335654
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile
SMILESCOc1cccc(CN2CCN(c3ncccc3C#N)CC2=O)c1
InChIInChI=1S/C18H18N4O2/c1-24-16-6-2-4-14(10-16)12-21-8-9-22(13-17(21)23)18-15(11-19)5-3-7-20-18/h2-7,10H,8-9,12-13H2,1H3
InChIKeyIAUKKXCKBLDFTD-UHFFFAOYSA-N
XLogP1.81
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-methoxyphenyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 28792674
2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812131
4-(4,6-dimethylpyrimidin-2-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 39773361
1-[(3-methoxyphenyl)methyl]-4-(2-propan-2-ylpyrimidin-4-yl)piperazin-2-one
CID 165433319
1-[(3-methoxyphenyl)methyl]-4-(7-methylpurin-2-yl)piperazin-2-one
CID 157019296
4-(5-bromo-4-methoxypyrimidin-2-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 166601593
2-[4-(3-methoxyphenyl)piperidin-1-yl]pyridine-3-carbonitrile
CID 122136129
2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-3-carbonitrile
CID 72911571
4-(4-benzyl-3-oxopiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 154583266
1-[(3-methoxyphenyl)methyl]-4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-one
CID 165435293
2-[(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-3-carbonitrile
CID 164692122
2-[(3S)-4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 95867165

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile (CID 171335654) is 2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile is COc1cccc(CN2CCN(c3ncccc3C#N)CC2=O)c1.
What is the InChIKey of 2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is IAUKKXCKBLDFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-24-16-6-2-4-14(10-16)12-21-8-9-22(13-17(21)23)18-15(11-19)5-3-7-20-18/h2-7,10H,8-9,12-13H2,1H3.
What are the key properties of 2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 322.37 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 171335654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).