4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile

C27H27ClN4O3 — CID 46092437

IUPAC4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
SMILESCOc1cccc(C(CN2CCN(C(=O)c3ccc(Cl)nc3)CC2)OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C27H27ClN4O3/c1-34-24-4-2-3-22(15-24)25(35-19-21-7-5-20(16-29)6-8-21)18-31-11-13-32(14-12-31)27(33)23-9-10-26(28)30-17-23/h2-10,15,17,25H,11-14,18-19H2,1H3
InChIKeyNJPAYYUCHOVJOH-UHFFFAOYSA-N
MW490.99 g/mol
LogP4.33
Rot. Bonds8

About 4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile

4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile (PubChem CID 46092437) has the molecular formula C27H27ClN4O3 and a molecular weight of 490.99 g/mol. Its IUPAC name is 4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
PubChem CID46092437
Molecular FormulaC27H27ClN4O3
Molecular Weight490.99 g/mol
Exact Mass490.18
IUPAC Name4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
SMILESCOc1cccc(C(CN2CCN(C(=O)c3ccc(Cl)nc3)CC2)OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C27H27ClN4O3/c1-34-24-4-2-3-22(15-24)25(35-19-21-7-5-20(16-29)6-8-21)18-31-11-13-32(14-12-31)27(33)23-9-10-26(28)30-17-23/h2-10,15,17,25H,11-14,18-19H2,1H3
InChIKeyNJPAYYUCHOVJOH-UHFFFAOYSA-N
XLogP4.33
TPSA78.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[[(1R)-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92772172
methyl 4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 46091196
4-[[(1R)-2-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92771243
4-[[(1R)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92772239
4-[[(1R)-2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92771254
N-[(4-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 92771149
methyl 4-[[(1S)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 92772055
methyl 4-[[(1R)-2-[4-(4-methoxycarbonylbenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 98400975
methyl 4-[4-[2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-4-oxobutanoate
CID 46090358
4-[[(1R)-2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92820372
methyl 4-[[(1R)-2-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 98219294
N-[(2-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 93017286

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile?
The IUPAC name of 4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile (CID 46092437) is 4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile is COc1cccc(C(CN2CCN(C(=O)c3ccc(Cl)nc3)CC2)OCc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile?
The InChIKey is NJPAYYUCHOVJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O3/c1-34-24-4-2-3-22(15-24)25(35-19-21-7-5-20(16-29)6-8-21)18-31-11-13-32(14-12-31)27(33)23-9-10-26(28)30-17-23/h2-10,15,17,25H,11-14,18-19H2,1H3.
What are the key properties of 4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile?
4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile has a molecular weight of 490.99 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile is sourced from PubChem (CID 46092437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).