2-[4-(furan-3-carbonyl)-3-methylpiperazin-1-yl]-4-(2-hydroxyphenyl)-6-propan-2-ylpyridine-3-carbonitrile

C25H26N4O3 — CID 136620713

IUPAC2-[4-(furan-3-carbonyl)-3-methylpiperazin-1-yl]-4-(2-hydroxyphenyl)-6-propan-2-ylpyridine-3-carbonitrile
SMILESCC(C)c1cc(-c2ccccc2O)c(C#N)c(N2CCN(C(=O)c3ccoc3)C(C)C2)n1
InChIInChI=1S/C25H26N4O3/c1-16(2)22-12-20(19-6-4-5-7-23(19)30)21(13-26)24(27-22)28-9-10-29(17(3)14-28)25(31)18-8-11-32-15-18/h4-8,11-12,15-17,30H,9-10,14H2,1-3H3
InChIKeyCLJSZNGJDYWWTA-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.39
Rot. Bonds4

About 2-[4-(furan-3-carbonyl)-3-methylpiperazin-1-yl]-4-(2-hydroxyphenyl)-6-propan-2-ylpyridine-3-carbonitrile

2-[4-(furan-3-carbonyl)-3-methylpiperazin-1-yl]-4-(2-hydroxyphenyl)-6-propan-2-ylpyridine-3-carbonitrile (PubChem CID 136620713) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-[4-(furan-3-carbonyl)-3-methylpiperazin-1-yl]-4-(2-hydroxyphenyl)-6-propan-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(furan-3-carbonyl)-3-methylpiperazin-1-yl]-4-(2-hydroxyphenyl)-6-propan-2-ylpyridine-3-carbonitrile
PubChem CID136620713
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name2-[4-(furan-3-carbonyl)-3-methylpiperazin-1-yl]-4-(2-hydroxyphenyl)-6-propan-2-ylpyridine-3-carbonitrile
SMILESCC(C)c1cc(-c2ccccc2O)c(C#N)c(N2CCN(C(=O)c3ccoc3)C(C)C2)n1
InChIInChI=1S/C25H26N4O3/c1-16(2)22-12-20(19-6-4-5-7-23(19)30)21(13-26)24(27-22)28-9-10-29(17(3)14-28)25(31)18-8-11-32-15-18/h4-8,11-12,15-17,30H,9-10,14H2,1-3H3
InChIKeyCLJSZNGJDYWWTA-UHFFFAOYSA-N
XLogP4.39
TPSA93.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3R)-4-(furan-3-carbonyl)-3-methylpiperazin-1-yl]-4-phenyl-6-propan-2-ylpyridine-3-carbonitrile
CID 71119127
2-[(3S)-4-(furan-3-carbonyl)-3-methylpiperazin-1-yl]-4-phenyl-6-propan-2-ylpyridine-3-carbonitrile
CID 90301700
3,3-dimethyl-6-[3-methyl-4-(thiophene-3-carbonyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 71119608
3,3-dimethyl-6-[(3R)-3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 90282908
2-[3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-5-(3-methylphenyl)-6-propan-2-ylpyridine-3-carbonitrile
CID 71118558
2-[(3R)-3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-6-propan-2-yl-5-(4-propan-2-ylphenyl)pyridine-3-carbonitrile
CID 90301692
8-cyclopropyl-6-[(3R)-3-ethyl-4-(furan-3-carbonyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 90295100
[4-[2-(dimethylamino)-6-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-(furan-3-yl)methanone
CID 75374053
3-[4-(2-hydroxy-5-methylbenzoyl)-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile
CID 122149668
8-cyclopentyl-6-[(3S,5R)-4-(furan-3-carbonyl)-3,5-dimethylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 90282629
6-[3-methyl-4-(5-methyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]-8-phenyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CID 90282780
3,3-dimethyl-6-[(3R)-3-methyl-4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 90282949

Frequently Asked Questions

What is the IUPAC name of 2-[4-(furan-3-carbonyl)-3-methylpiperazin-1-yl]-4-(2-hydroxyphenyl)-6-propan-2-ylpyridine-3-carbonitrile?
The IUPAC name of 2-[4-(furan-3-carbonyl)-3-methylpiperazin-1-yl]-4-(2-hydroxyphenyl)-6-propan-2-ylpyridine-3-carbonitrile (CID 136620713) is 2-[4-(furan-3-carbonyl)-3-methylpiperazin-1-yl]-4-(2-hydroxyphenyl)-6-propan-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(furan-3-carbonyl)-3-methylpiperazin-1-yl]-4-(2-hydroxyphenyl)-6-propan-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(furan-3-carbonyl)-3-methylpiperazin-1-yl]-4-(2-hydroxyphenyl)-6-propan-2-ylpyridine-3-carbonitrile is CC(C)c1cc(-c2ccccc2O)c(C#N)c(N2CCN(C(=O)c3ccoc3)C(C)C2)n1.
What is the InChIKey of 2-[4-(furan-3-carbonyl)-3-methylpiperazin-1-yl]-4-(2-hydroxyphenyl)-6-propan-2-ylpyridine-3-carbonitrile?
The InChIKey is CLJSZNGJDYWWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-16(2)22-12-20(19-6-4-5-7-23(19)30)21(13-26)24(27-22)28-9-10-29(17(3)14-28)25(31)18-8-11-32-15-18/h4-8,11-12,15-17,30H,9-10,14H2,1-3H3.
What are the key properties of 2-[4-(furan-3-carbonyl)-3-methylpiperazin-1-yl]-4-(2-hydroxyphenyl)-6-propan-2-ylpyridine-3-carbonitrile?
2-[4-(furan-3-carbonyl)-3-methylpiperazin-1-yl]-4-(2-hydroxyphenyl)-6-propan-2-ylpyridine-3-carbonitrile has a molecular weight of 430.51 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(furan-3-carbonyl)-3-methylpiperazin-1-yl]-4-(2-hydroxyphenyl)-6-propan-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 136620713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).