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

C24H29N5O3 — CID 149467899

IUPAC4-[[(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
SMILESCc1cc(N2CC(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](N)C3)CC2=O)ccn1
InChIInChI=1S/C24H29N5O3/c1-14-7-17(5-6-26-14)29-10-16(8-23(29)30)9-28-11-21(27-22(25)12-28)18-3-4-19-20(15(18)2)13-32-24(19)31/h3-7,16,21-22,27H,8-13,25H2,1-2H3/t16?,21-,22+/m0/s1
InChIKeyZATYHFFKUSBMML-APFNHRKESA-N
MW435.53 g/mol
LogP1.65
Rot. Bonds4

About 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

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 (PubChem CID 149467899) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID149467899
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Name4-[[(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
SMILESCc1cc(N2CC(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](N)C3)CC2=O)ccn1
InChIInChI=1S/C24H29N5O3/c1-14-7-17(5-6-26-14)29-10-16(8-23(29)30)9-28-11-21(27-22(25)12-28)18-3-4-19-20(15(18)2)13-32-24(19)31/h3-7,16,21-22,27H,8-13,25H2,1-2H3/t16?,21-,22+/m0/s1
InChIKeyZATYHFFKUSBMML-APFNHRKESA-N
XLogP1.65
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 170287292
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
5-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3H-1,3-oxazol-2-one
CID 146481704
4-(aminomethyl)-1-(2-methyl-4-pyridinyl)pyrrolidin-2-one
CID 168660066
2-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-4,6-dimethylpyrimidine-5-carbonitrile
CID 146481788
6-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-2,4-dimethylpyridine-3-carbonitrile
CID 146481691
3-methyl-2-[4-[[(5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-4-carbonitrile
CID 158412576
[1-(2-fluoro-4-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683056
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
[5-oxo-1-(1-oxo-3H-2-benzofuran-4-yl)pyrrolidin-3-yl]methanesulfonamide
CID 168683193
3-[3-methyl-5-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 137350989
5-[4-[[6-(3-methoxypyrazol-1-yl)-3-pyridinyl]methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 146461845

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(N2CC(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](N)C3)CC2=O)ccn1.
What is the InChIKey of 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?
The InChIKey is ZATYHFFKUSBMML-APFNHRKESA-N. The full InChI is InChI=1S/C24H29N5O3/c1-14-7-17(5-6-26-14)29-10-16(8-23(29)30)9-28-11-21(27-22(25)12-28)18-3-4-19-20(15(18)2)13-32-24(19)31/h3-7,16,21-22,27H,8-13,25H2,1-2H3/t16?,21-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 435.53 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 149467899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).