(4S,5R)-4-[[[(1S,2R)-2-benzylcyclopentyl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one

C22H30N4O — CID 129337442

IUPAC(4S,5R)-4-[[[(1S,2R)-2-benzylcyclopentyl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCN1C(=O)C[C@@H](CN[C@H]2CCC[C@@H]2Cc2ccccc2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C22H30N4O/c1-25-15-19(14-24-25)22-18(12-21(27)26(22)2)13-23-20-10-6-9-17(20)11-16-7-4-3-5-8-16/h3-5,7-8,14-15,17-18,20,22-23H,6,9-13H2,1-2H3/t17-,18+,20+,22-/m1/s1
InChIKeySFRACDHWSMLXDW-YSNWRPKNSA-N
MW366.51 g/mol
LogP2.94
Rot. Bonds6

About (4S,5R)-4-[[[(1S,2R)-2-benzylcyclopentyl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one

(4S,5R)-4-[[[(1S,2R)-2-benzylcyclopentyl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 129337442) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is (4S,5R)-4-[[[(1S,2R)-2-benzylcyclopentyl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[[[(1S,2R)-2-benzylcyclopentyl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID129337442
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name(4S,5R)-4-[[[(1S,2R)-2-benzylcyclopentyl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCN1C(=O)C[C@@H](CN[C@H]2CCC[C@@H]2Cc2ccccc2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C22H30N4O/c1-25-15-19(14-24-25)22-18(12-21(27)26(22)2)13-23-20-10-6-9-17(20)11-16-7-4-3-5-8-16/h3-5,7-8,14-15,17-18,20,22-23H,6,9-13H2,1-2H3/t17-,18+,20+,22-/m1/s1
InChIKeySFRACDHWSMLXDW-YSNWRPKNSA-N
XLogP2.94
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[[[(1S,2R)-2-benzylcyclopentyl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (4S,5R)-4-[[[(1S,2R)-2-benzylcyclopentyl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one (CID 129337442) is (4S,5R)-4-[[[(1S,2R)-2-benzylcyclopentyl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-4-[[[(1S,2R)-2-benzylcyclopentyl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-4-[[[(1S,2R)-2-benzylcyclopentyl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one is CN1C(=O)C[C@@H](CN[C@H]2CCC[C@@H]2Cc2ccccc2)[C@@H]1c1cnn(C)c1.
What is the InChIKey of (4S,5R)-4-[[[(1S,2R)-2-benzylcyclopentyl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is SFRACDHWSMLXDW-YSNWRPKNSA-N. The full InChI is InChI=1S/C22H30N4O/c1-25-15-19(14-24-25)22-18(12-21(27)26(22)2)13-23-20-10-6-9-17(20)11-16-7-4-3-5-8-16/h3-5,7-8,14-15,17-18,20,22-23H,6,9-13H2,1-2H3/t17-,18+,20+,22-/m1/s1.
What are the key properties of (4S,5R)-4-[[[(1S,2R)-2-benzylcyclopentyl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
(4S,5R)-4-[[[(1S,2R)-2-benzylcyclopentyl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 366.51 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[[[(1S,2R)-2-benzylcyclopentyl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 129337442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).