(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]methyl]pyrrolidin-2-one

C20H28N6O — CID 128991014

IUPAC(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]methyl]pyrrolidin-2-one
SMILESCN1C(=O)C[C@@H](CNCc2ccc(N3CCCC3)nc2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C20H28N6O/c1-24-14-17(13-23-24)20-16(9-19(27)25(20)2)12-21-10-15-5-6-18(22-11-15)26-7-3-4-8-26/h5-6,11,13-14,16,20-21H,3-4,7-10,12H2,1-2H3/t16-,20+/m0/s1
InChIKeyAZLGEGZTXQYRRK-OXJNMPFZSA-N
MW368.49 g/mol
LogP1.72
Rot. Bonds6

About (4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]methyl]pyrrolidin-2-one

(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]methyl]pyrrolidin-2-one (PubChem CID 128991014) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is (4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]methyl]pyrrolidin-2-one
PubChem CID128991014
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]methyl]pyrrolidin-2-one
SMILESCN1C(=O)C[C@@H](CNCc2ccc(N3CCCC3)nc2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C20H28N6O/c1-24-14-17(13-23-24)20-16(9-19(27)25(20)2)12-21-10-15-5-6-18(22-11-15)26-7-3-4-8-26/h5-6,11,13-14,16,20-21H,3-4,7-10,12H2,1-2H3/t16-,20+/m0/s1
InChIKeyAZLGEGZTXQYRRK-OXJNMPFZSA-N
XLogP1.72
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(4-piperidin-1-ylphenyl)methylamino]methyl]pyrrolidin-2-one
CID 129003849
(5R,6S)-6-(1-methylpyrazol-4-yl)-5-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]piperidin-2-one
CID 128997201
(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
(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
(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
N-[[6-(azocan-1-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 62279303
(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)-5-(1-benzylpyrazol-4-yl)-1-methyl-4-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-2-one
CID 128994461
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433455

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]methyl]pyrrolidin-2-one (CID 128991014) is (4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]methyl]pyrrolidin-2-one is CN1C(=O)C[C@@H](CNCc2ccc(N3CCCC3)nc2)[C@@H]1c1cnn(C)c1.
What is the InChIKey of (4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]methyl]pyrrolidin-2-one?
The InChIKey is AZLGEGZTXQYRRK-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H28N6O/c1-24-14-17(13-23-24)20-16(9-19(27)25(20)2)12-21-10-15-5-6-18(22-11-15)26-7-3-4-8-26/h5-6,11,13-14,16,20-21H,3-4,7-10,12H2,1-2H3/t16-,20+/m0/s1.
What are the key properties of (4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]methyl]pyrrolidin-2-one?
(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]methyl]pyrrolidin-2-one has a molecular weight of 368.49 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 128991014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).