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

C22H30N4O2 — CID 128992176

IUPAC(4S,5R)-4-[[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one
SMILESCc1c([C@H]2[C@H](CNCc3ccc4c(c3)CC(C)(C)O4)CC(=O)N2C)cnn1C
InChIInChI=1S/C22H30N4O2/c1-14-18(13-24-26(14)5)21-17(9-20(27)25(21)4)12-23-11-15-6-7-19-16(8-15)10-22(2,3)28-19/h6-8,13,17,21,23H,9-12H2,1-5H3/t17-,21+/m0/s1
InChIKeyHLLMOHFBAOEZTJ-LAUBAEHRSA-N
MW382.51 g/mol
LogP2.75
Rot. Bonds5

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

(4S,5R)-4-[[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one (PubChem CID 128992176) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is (4S,5R)-4-[[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one
PubChem CID128992176
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name(4S,5R)-4-[[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one
SMILESCc1c([C@H]2[C@H](CNCc3ccc4c(c3)CC(C)(C)O4)CC(=O)N2C)cnn1C
InChIInChI=1S/C22H30N4O2/c1-14-18(13-24-26(14)5)21-17(9-20(27)25(21)4)12-23-11-15-6-7-19-16(8-15)10-22(2,3)28-19/h6-8,13,17,21,23H,9-12H2,1-5H3/t17-,21+/m0/s1
InChIKeyHLLMOHFBAOEZTJ-LAUBAEHRSA-N
XLogP2.75
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one?
The IUPAC name of (4S,5R)-4-[[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one (CID 128992176) is (4S,5R)-4-[[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-4-[[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one?
The canonical SMILES for (4S,5R)-4-[[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one is Cc1c([C@H]2[C@H](CNCc3ccc4c(c3)CC(C)(C)O4)CC(=O)N2C)cnn1C.
What is the InChIKey of (4S,5R)-4-[[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one?
The InChIKey is HLLMOHFBAOEZTJ-LAUBAEHRSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-14-18(13-24-26(14)5)21-17(9-20(27)25(21)4)12-23-11-15-6-7-19-16(8-15)10-22(2,3)28-19/h6-8,13,17,21,23H,9-12H2,1-5H3/t17-,21+/m0/s1.
What are the key properties of (4S,5R)-4-[[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one?
(4S,5R)-4-[[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one has a molecular weight of 382.51 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 128992176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).