(4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one

C22H28N4O3 — CID 129005014

IUPAC(4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1C(=O)C[C@@H](CNCc2cc3ccccc3o2)[C@@H]1c1cnn(C)c1C
InChIInChI=1S/C22H28N4O3/c1-15-19(14-24-25(15)2)22-17(11-21(27)26(22)8-9-28-3)12-23-13-18-10-16-6-4-5-7-20(16)29-18/h4-7,10,14,17,22-23H,8-9,11-13H2,1-3H3/t17-,22+/m0/s1
InChIKeyZDURMWUTAACGMV-HTAPYJJXSA-N
MW396.49 g/mol
LogP2.80
Rot. Bonds8

About (4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one

(4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one (PubChem CID 129005014) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one
PubChem CID129005014
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1C(=O)C[C@@H](CNCc2cc3ccccc3o2)[C@@H]1c1cnn(C)c1C
InChIInChI=1S/C22H28N4O3/c1-15-19(14-24-25(15)2)22-17(11-21(27)26(22)8-9-28-3)12-23-13-18-10-16-6-4-5-7-20(16)29-18/h4-7,10,14,17,22-23H,8-9,11-13H2,1-3H3/t17-,22+/m0/s1
InChIKeyZDURMWUTAACGMV-HTAPYJJXSA-N
XLogP2.80
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one?
The IUPAC name of (4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one (CID 129005014) is (4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one is COCCN1C(=O)C[C@@H](CNCc2cc3ccccc3o2)[C@@H]1c1cnn(C)c1C.
What is the InChIKey of (4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one?
The InChIKey is ZDURMWUTAACGMV-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-15-19(14-24-25(15)2)22-17(11-21(27)26(22)8-9-28-3)12-23-13-18-10-16-6-4-5-7-20(16)29-18/h4-7,10,14,17,22-23H,8-9,11-13H2,1-3H3/t17-,22+/m0/s1.
What are the key properties of (4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one?
(4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one has a molecular weight of 396.49 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 129005014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).