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

C23H30N4O2 — CID 128991501

IUPAC(4S,5R)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
SMILESCCc1oc2ccccc2c1CNC[C@@H]1CC(=O)N(C)[C@H]1c1c(C)nn(C)c1C
InChIInChI=1S/C23H30N4O2/c1-6-19-18(17-9-7-8-10-20(17)29-19)13-24-12-16-11-21(28)26(4)23(16)22-14(2)25-27(5)15(22)3/h7-10,16,23-24H,6,11-13H2,1-5H3/t16-,23+/m0/s1
InChIKeyUWOHWXWQUMKRNM-QMHKHESXSA-N
MW394.52 g/mol
LogP3.65
Rot. Bonds6

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

(4S,5R)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 128991501) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (4S,5R)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID128991501
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name(4S,5R)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
SMILESCCc1oc2ccccc2c1CNC[C@@H]1CC(=O)N(C)[C@H]1c1c(C)nn(C)c1C
InChIInChI=1S/C23H30N4O2/c1-6-19-18(17-9-7-8-10-20(17)29-19)13-24-12-16-11-21(28)26(4)23(16)22-14(2)25-27(5)15(22)3/h7-10,16,23-24H,6,11-13H2,1-5H3/t16-,23+/m0/s1
InChIKeyUWOHWXWQUMKRNM-QMHKHESXSA-N
XLogP3.65
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (4S,5R)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one (CID 128991501) is (4S,5R)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one is CCc1oc2ccccc2c1CNC[C@@H]1CC(=O)N(C)[C@H]1c1c(C)nn(C)c1C.
What is the InChIKey of (4S,5R)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is UWOHWXWQUMKRNM-QMHKHESXSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-6-19-18(17-9-7-8-10-20(17)29-19)13-24-12-16-11-21(28)26(4)23(16)22-14(2)25-27(5)15(22)3/h7-10,16,23-24H,6,11-13H2,1-5H3/t16-,23+/m0/s1.
What are the key properties of (4S,5R)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
(4S,5R)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 394.52 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 128991501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).