(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(4-piperidin-1-ylphenyl)methylamino]methyl]pyrrolidin-2-one

C22H31N5O — CID 129003849

IUPAC(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(4-piperidin-1-ylphenyl)methylamino]methyl]pyrrolidin-2-one
SMILESCN1C(=O)C[C@@H](CNCc2ccc(N3CCCCC3)cc2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C22H31N5O/c1-25-16-19(15-24-25)22-18(12-21(28)26(22)2)14-23-13-17-6-8-20(9-7-17)27-10-4-3-5-11-27/h6-9,15-16,18,22-23H,3-5,10-14H2,1-2H3/t18-,22+/m0/s1
InChIKeyMVDGXUAYHCUCMV-PGRDOPGGSA-N
MW381.52 g/mol
LogP2.72
Rot. Bonds6

About (4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(4-piperidin-1-ylphenyl)methylamino]methyl]pyrrolidin-2-one

(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(4-piperidin-1-ylphenyl)methylamino]methyl]pyrrolidin-2-one (PubChem CID 129003849) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is (4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(4-piperidin-1-ylphenyl)methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(4-piperidin-1-ylphenyl)methylamino]methyl]pyrrolidin-2-one
PubChem CID129003849
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(4-piperidin-1-ylphenyl)methylamino]methyl]pyrrolidin-2-one
SMILESCN1C(=O)C[C@@H](CNCc2ccc(N3CCCCC3)cc2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C22H31N5O/c1-25-16-19(15-24-25)22-18(12-21(28)26(22)2)14-23-13-17-6-8-20(9-7-17)27-10-4-3-5-11-27/h6-9,15-16,18,22-23H,3-5,10-14H2,1-2H3/t18-,22+/m0/s1
InChIKeyMVDGXUAYHCUCMV-PGRDOPGGSA-N
XLogP2.72
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]methyl]pyrrolidin-2-one
CID 128991014
(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(5-propan-2-yl-1,3-thiazol-2-yl)methylamino]methyl]pyrrolidin-2-one
CID 129005175
(4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129005018
(4S,5R)-4-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129005138
(4S,5R)-4-[(1,3-benzodioxol-4-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129005167
(4R,5S)-5-(1-benzylpyrazol-4-yl)-4-[(2,3-dihydro-1H-inden-5-ylmethylamino)methyl]-1-methylpyrrolidin-2-one
CID 166384742
(4S,5R)-4-[[[(1S,2R)-2-benzylcyclopentyl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129337442
(4S,5R)-4-[[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129336602
(4S,5R)-4-[[(5,7-dimethylimidazo[1,2-a]pyrimidin-3-yl)methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 128969122
(4S,5R)-5-(1-benzylpyrazol-4-yl)-1-methyl-4-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-2-one
CID 128994461
(4S,5R)-4-[[[(2S)-4-(furan-2-yl)butan-2-yl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129336064
(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(8-methylquinazolin-4-yl)amino]methyl]pyrrolidin-2-one
CID 129003809

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(4-piperidin-1-ylphenyl)methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(4-piperidin-1-ylphenyl)methylamino]methyl]pyrrolidin-2-one (CID 129003849) is (4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(4-piperidin-1-ylphenyl)methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(4-piperidin-1-ylphenyl)methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(4-piperidin-1-ylphenyl)methylamino]methyl]pyrrolidin-2-one is CN1C(=O)C[C@@H](CNCc2ccc(N3CCCCC3)cc2)[C@@H]1c1cnn(C)c1.
What is the InChIKey of (4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(4-piperidin-1-ylphenyl)methylamino]methyl]pyrrolidin-2-one?
The InChIKey is MVDGXUAYHCUCMV-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H31N5O/c1-25-16-19(15-24-25)22-18(12-21(28)26(22)2)14-23-13-17-6-8-20(9-7-17)27-10-4-3-5-11-27/h6-9,15-16,18,22-23H,3-5,10-14H2,1-2H3/t18-,22+/m0/s1.
What are the key properties of (4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(4-piperidin-1-ylphenyl)methylamino]methyl]pyrrolidin-2-one?
(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(4-piperidin-1-ylphenyl)methylamino]methyl]pyrrolidin-2-one has a molecular weight of 381.52 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(4-piperidin-1-ylphenyl)methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 129003849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).