2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenyl)pyridine-3-carbonitrile

C25H24N4O3 — CID 21001906

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2ccc(C#N)c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1
InChIInChI=1S/C25H24N4O3/c1-30-21-6-3-19(4-7-21)22-8-5-20(15-26)25(27-22)29-12-10-28(11-13-29)16-18-2-9-23-24(14-18)32-17-31-23/h2-9,14H,10-13,16-17H2,1H3
InChIKeyIMSLWYAQRZEZQZ-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.68
Rot. Bonds5

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenyl)pyridine-3-carbonitrile

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenyl)pyridine-3-carbonitrile (PubChem CID 21001906) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenyl)pyridine-3-carbonitrile
PubChem CID21001906
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2ccc(C#N)c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1
InChIInChI=1S/C25H24N4O3/c1-30-21-6-3-19(4-7-21)22-8-5-20(15-26)25(27-22)29-12-10-28(11-13-29)16-18-2-9-23-24(14-18)32-17-31-23/h2-9,14H,10-13,16-17H2,1H3
InChIKeyIMSLWYAQRZEZQZ-UHFFFAOYSA-N
XLogP3.68
TPSA70.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyridine-3-carbonitrile
CID 171999088
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenoxy)pyrimidin-5-amine
CID 19153652
2-[(1R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 8559669
5-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 53126714
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 16654847
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-phenoxyphenyl)quinazoline
CID 46087739
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methoxy-5H-pyrimido[5,4-b]indole
CID 663146
N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22536503
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7-dimethoxyquinazoline
CID 21002962
2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 75615498
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 35869346

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenyl)pyridine-3-carbonitrile (CID 21001906) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenyl)pyridine-3-carbonitrile is COc1ccc(-c2ccc(C#N)c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenyl)pyridine-3-carbonitrile?
The InChIKey is IMSLWYAQRZEZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-30-21-6-3-19(4-7-21)22-8-5-20(15-26)25(27-22)29-12-10-28(11-13-29)16-18-2-9-23-24(14-18)32-17-31-23/h2-9,14H,10-13,16-17H2,1H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenyl)pyridine-3-carbonitrile?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenyl)pyridine-3-carbonitrile has a molecular weight of 428.49 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 21001906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).