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

C25H29N5O2 — CID 137351195

IUPAC4-methyl-5-[3-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESCc1c(C#N)cncc1N1CCC(CN2CCNC(c3ccc4c(c3C)COC4=O)C2)C1
InChIInChI=1S/C25H29N5O2/c1-16-19(9-26)10-27-11-24(16)30-7-5-18(13-30)12-29-8-6-28-23(14-29)20-3-4-21-22(17(20)2)15-32-25(21)31/h3-4,10-11,18,23,28H,5-8,12-15H2,1-2H3
InChIKeyJLHGLGJLGFVUTC-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.71
Rot. Bonds4

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

4-methyl-5-[3-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrrolidin-1-yl]pyridine-3-carbonitrile (PubChem CID 137351195) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 4-methyl-5-[3-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrrolidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-5-[3-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrrolidin-1-yl]pyridine-3-carbonitrile
PubChem CID137351195
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name4-methyl-5-[3-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESCc1c(C#N)cncc1N1CCC(CN2CCNC(c3ccc4c(c3C)COC4=O)C2)C1
InChIInChI=1S/C25H29N5O2/c1-16-19(9-26)10-27-11-24(16)30-7-5-18(13-30)12-29-8-6-28-23(14-29)20-3-4-21-22(17(20)2)15-32-25(21)31/h3-4,10-11,18,23,28H,5-8,12-15H2,1-2H3
InChIKeyJLHGLGJLGFVUTC-UHFFFAOYSA-N
XLogP2.71
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[3-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrrolidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 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) is 4-methyl-5-[3-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrrolidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-methyl-5-[3-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrrolidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 4-methyl-5-[3-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrrolidin-1-yl]pyridine-3-carbonitrile is Cc1c(C#N)cncc1N1CCC(CN2CCNC(c3ccc4c(c3C)COC4=O)C2)C1.
What is the InChIKey of 4-methyl-5-[3-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrrolidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is JLHGLGJLGFVUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-16-19(9-26)10-27-11-24(16)30-7-5-18(13-30)12-29-8-6-28-23(14-29)20-3-4-21-22(17(20)2)15-32-25(21)31/h3-4,10-11,18,23,28H,5-8,12-15H2,1-2H3.
What are the key properties of 4-methyl-5-[3-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrrolidin-1-yl]pyridine-3-carbonitrile?
4-methyl-5-[3-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrrolidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 431.54 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[3-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrrolidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 137351195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).