2-[4-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile

C26H26N4O4 — CID 55456082

IUPAC2-[4-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESCOc1cc(C(=O)N2CCN(c3ncccc3C#N)CC2)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C26H26N4O4/c1-32-22-15-21(16-23(33-2)24(22)34-18-19-7-4-3-5-8-19)26(31)30-13-11-29(12-14-30)25-20(17-27)9-6-10-28-25/h3-10,15-16H,11-14,18H2,1-2H3
InChIKeyCDYHRDDKIUYPEG-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.51
Rot. Bonds7

About 2-[4-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile

2-[4-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 55456082) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-[4-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID55456082
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name2-[4-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESCOc1cc(C(=O)N2CCN(c3ncccc3C#N)CC2)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C26H26N4O4/c1-32-22-15-21(16-23(33-2)24(22)34-18-19-7-4-3-5-8-19)26(31)30-13-11-29(12-14-30)25-20(17-27)9-6-10-28-25/h3-10,15-16H,11-14,18H2,1-2H3
InChIKeyCDYHRDDKIUYPEG-UHFFFAOYSA-N
XLogP3.51
TPSA87.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3,5-dimethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 826425
2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812131
2-[4-[4-[(2-chlorophenyl)methoxy]-3-methoxybenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55456470
(4-cyclopentylpiperazin-1-yl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone
CID 55584698
cyclobutyl-[4-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]methanone
CID 56511756
2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid
CID 2812107
2-[4-(anthracene-9-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 11741241
[(3R)-3-aminopyrrolidin-1-yl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone;hydrochloride
CID 119412235
2-[4-(furan-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812129
2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 10070201
2-[4-(3-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 58989779
N-tert-butyl-2-[4-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]acetamide
CID 24547474

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile (CID 55456082) is 2-[4-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile is COc1cc(C(=O)N2CCN(c3ncccc3C#N)CC2)cc(OC)c1OCc1ccccc1.
What is the InChIKey of 2-[4-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is CDYHRDDKIUYPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-32-22-15-21(16-23(33-2)24(22)34-18-19-7-4-3-5-8-19)26(31)30-13-11-29(12-14-30)25-20(17-27)9-6-10-28-25/h3-10,15-16H,11-14,18H2,1-2H3.
What are the key properties of 2-[4-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 458.52 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 55456082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).