(4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methylpyrrolidin-2-one

C22H28N4O2 — CID 128991482

IUPAC(4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methylpyrrolidin-2-one
SMILESCCc1oc2ccccc2c1CNC[C@@H]1CC(=O)N(C)[C@H]1c1cnn(C)c1C
InChIInChI=1S/C22H28N4O2/c1-5-19-18(16-8-6-7-9-20(16)28-19)12-23-11-15-10-21(27)25(3)22(15)17-13-24-26(4)14(17)2/h6-9,13,15,22-23H,5,10-12H2,1-4H3/t15-,22+/m0/s1
InChIKeyFMZFHWBRJRYCBC-OYHNWAKOSA-N
MW380.49 g/mol
LogP3.35
Rot. Bonds6

About (4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methylpyrrolidin-2-one

(4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methylpyrrolidin-2-one (PubChem CID 128991482) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methylpyrrolidin-2-one
PubChem CID128991482
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name(4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methylpyrrolidin-2-one
SMILESCCc1oc2ccccc2c1CNC[C@@H]1CC(=O)N(C)[C@H]1c1cnn(C)c1C
InChIInChI=1S/C22H28N4O2/c1-5-19-18(16-8-6-7-9-20(16)28-19)12-23-11-15-10-21(27)25(3)22(15)17-13-24-26(4)14(17)2/h6-9,13,15,22-23H,5,10-12H2,1-4H3/t15-,22+/m0/s1
InChIKeyFMZFHWBRJRYCBC-OYHNWAKOSA-N
XLogP3.35
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methylpyrrolidin-2-one?
The IUPAC name of (4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methylpyrrolidin-2-one (CID 128991482) is (4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methylpyrrolidin-2-one is CCc1oc2ccccc2c1CNC[C@@H]1CC(=O)N(C)[C@H]1c1cnn(C)c1C.
What is the InChIKey of (4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methylpyrrolidin-2-one?
The InChIKey is FMZFHWBRJRYCBC-OYHNWAKOSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-5-19-18(16-8-6-7-9-20(16)28-19)12-23-11-15-10-21(27)25(3)22(15)17-13-24-26(4)14(17)2/h6-9,13,15,22-23H,5,10-12H2,1-4H3/t15-,22+/m0/s1.
What are the key properties of (4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methylpyrrolidin-2-one?
(4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methylpyrrolidin-2-one has a molecular weight of 380.49 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 128991482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).