4-methyl-6-[4-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile

C25H27N5O3 — CID 137350816

IUPAC4-methyl-6-[4-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESCc1cc(N2CC(CN3CCNC(c4ccc5c(c4C)COC5=O)C3)CC2=O)ncc1C#N
InChIInChI=1S/C25H27N5O3/c1-15-7-23(28-10-18(15)9-26)30-12-17(8-24(30)31)11-29-6-5-27-22(13-29)19-3-4-20-21(16(19)2)14-33-25(20)32/h3-4,7,10,17,22,27H,5-6,8,11-14H2,1-2H3
InChIKeyBCFKNKWXUHBGGG-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.24
Rot. Bonds4

About 4-methyl-6-[4-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile

4-methyl-6-[4-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile (PubChem CID 137350816) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-methyl-6-[4-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-6-[4-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile
PubChem CID137350816
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name4-methyl-6-[4-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESCc1cc(N2CC(CN3CCNC(c4ccc5c(c4C)COC5=O)C3)CC2=O)ncc1C#N
InChIInChI=1S/C25H27N5O3/c1-15-7-23(28-10-18(15)9-26)30-12-17(8-24(30)31)11-29-6-5-27-22(13-29)19-3-4-20-21(16(19)2)14-33-25(20)32/h3-4,7,10,17,22,27H,5-6,8,11-14H2,1-2H3
InChIKeyBCFKNKWXUHBGGG-UHFFFAOYSA-N
XLogP2.24
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-6-[3-methyl-4-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile
CID 137351096
6-[3-cyclopropyl-4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
CID 137351131
4-methyl-6-[5-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-oxazol-2-yl]pyridine-3-carbonitrile
CID 146481763
4-methyl-5-[3-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 137351195
4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1-(2-methyl-4-pyridinyl)pyrrolidin-2-one
CID 149467899
4-methyl-2-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyrimidine-5-carbonitrile
CID 137350996
6-[4-[[3,3-dimethyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-4-methylpyridine-3-carbonitrile
CID 137350962
3-methyl-1-[6-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile
CID 135390672
5-[4-[[6-(3-methoxypyrazol-1-yl)-3-pyridinyl]methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 146461845
6-[4-[1-hydroxy-2-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]ethyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
CID 137350610
6-[4-[[(6R)-2,2-dimethyl-6-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
CID 177375894
4-methyl-5-[4-[[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one
CID 146461884

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[4-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 4-methyl-6-[4-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile (CID 137350816) is 4-methyl-6-[4-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-methyl-6-[4-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 4-methyl-6-[4-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile is Cc1cc(N2CC(CN3CCNC(c4ccc5c(c4C)COC5=O)C3)CC2=O)ncc1C#N.
What is the InChIKey of 4-methyl-6-[4-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is BCFKNKWXUHBGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-15-7-23(28-10-18(15)9-26)30-12-17(8-24(30)31)11-29-6-5-27-22(13-29)19-3-4-20-21(16(19)2)14-33-25(20)32/h3-4,7,10,17,22,27H,5-6,8,11-14H2,1-2H3.
What are the key properties of 4-methyl-6-[4-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile?
4-methyl-6-[4-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 445.52 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[4-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 137350816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).