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

C22H30N4O2 — CID 129005138

IUPAC(4S,5R)-4-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCN1C(=O)C[C@@H](CNCc2ccccc2OC2CCCC2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C22H30N4O2/c1-25-15-18(14-24-25)22-17(11-21(27)26(22)2)13-23-12-16-7-3-6-10-20(16)28-19-8-4-5-9-19/h3,6-7,10,14-15,17,19,22-23H,4-5,8-9,11-13H2,1-2H3/t17-,22+/m0/s1
InChIKeyYELPHYRBHFQTOR-HTAPYJJXSA-N
MW382.51 g/mol
LogP3.05
Rot. Bonds7

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

(4S,5R)-4-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 129005138) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is (4S,5R)-4-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID129005138
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name(4S,5R)-4-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCN1C(=O)C[C@@H](CNCc2ccccc2OC2CCCC2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C22H30N4O2/c1-25-15-18(14-24-25)22-17(11-21(27)26(22)2)13-23-12-16-7-3-6-10-20(16)28-19-8-4-5-9-19/h3,6-7,10,14-15,17,19,22-23H,4-5,8-9,11-13H2,1-2H3/t17-,22+/m0/s1
InChIKeyYELPHYRBHFQTOR-HTAPYJJXSA-N
XLogP3.05
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,5R)-4-[(1,3-benzodioxol-4-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129005167
(4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129005018
(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(4-piperidin-1-ylphenyl)methylamino]methyl]pyrrolidin-2-one
CID 129003849
1-[(2-cyclopentyloxyphenyl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 111457624
(4S,5R)-4-[[[(1S,2R)-2-benzylcyclopentyl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129337442
(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)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]methyl]pyrrolidin-2-one
CID 128991014
(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
(4R,5S)-5-(1-benzylpyrazol-4-yl)-4-[(2,3-dihydro-1H-inden-5-ylmethylamino)methyl]-1-methylpyrrolidin-2-one
CID 166384742
1-(2-cyclopentyloxyphenyl)-N-[(3-methylimidazol-4-yl)methyl]methanamine
CID 119110144
N-[(2-cyclohexyloxyphenyl)methyl]ethanamine
CID 43277237

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (4S,5R)-4-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one (CID 129005138) is (4S,5R)-4-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-4-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-4-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one is CN1C(=O)C[C@@H](CNCc2ccccc2OC2CCCC2)[C@@H]1c1cnn(C)c1.
What is the InChIKey of (4S,5R)-4-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is YELPHYRBHFQTOR-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-25-15-18(14-24-25)22-17(11-21(27)26(22)2)13-23-12-16-7-3-6-10-20(16)28-19-8-4-5-9-19/h3,6-7,10,14-15,17,19,22-23H,4-5,8-9,11-13H2,1-2H3/t17-,22+/m0/s1.
What are the key properties of (4S,5R)-4-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
(4S,5R)-4-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 382.51 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 129005138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).