(4R,5S)-5-(1-benzylpyrazol-4-yl)-4-[(2,3-dihydro-1H-inden-5-ylmethylamino)methyl]-1-methylpyrrolidin-2-one

C26H30N4O — CID 166384742

IUPAC(4R,5S)-5-(1-benzylpyrazol-4-yl)-4-[(2,3-dihydro-1H-inden-5-ylmethylamino)methyl]-1-methylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](CNCc2ccc3c(c2)CCC3)[C@H]1c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C26H30N4O/c1-29-25(31)13-23(15-27-14-20-10-11-21-8-5-9-22(21)12-20)26(29)24-16-28-30(18-24)17-19-6-3-2-4-7-19/h2-4,6-7,10-12,16,18,23,26-27H,5,8-9,13-15,17H2,1H3/t23-,26+/m1/s1
InChIKeyHLARYACTTXBOET-BVAGGSTKSA-N
MW414.55 g/mol
LogP3.73
Rot. Bonds7

About (4R,5S)-5-(1-benzylpyrazol-4-yl)-4-[(2,3-dihydro-1H-inden-5-ylmethylamino)methyl]-1-methylpyrrolidin-2-one

(4R,5S)-5-(1-benzylpyrazol-4-yl)-4-[(2,3-dihydro-1H-inden-5-ylmethylamino)methyl]-1-methylpyrrolidin-2-one (PubChem CID 166384742) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is (4R,5S)-5-(1-benzylpyrazol-4-yl)-4-[(2,3-dihydro-1H-inden-5-ylmethylamino)methyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-5-(1-benzylpyrazol-4-yl)-4-[(2,3-dihydro-1H-inden-5-ylmethylamino)methyl]-1-methylpyrrolidin-2-one
PubChem CID166384742
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name(4R,5S)-5-(1-benzylpyrazol-4-yl)-4-[(2,3-dihydro-1H-inden-5-ylmethylamino)methyl]-1-methylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](CNCc2ccc3c(c2)CCC3)[C@H]1c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C26H30N4O/c1-29-25(31)13-23(15-27-14-20-10-11-21-8-5-9-22(21)12-20)26(29)24-16-28-30(18-24)17-19-6-3-2-4-7-19/h2-4,6-7,10-12,16,18,23,26-27H,5,8-9,13-15,17H2,1H3/t23-,26+/m1/s1
InChIKeyHLARYACTTXBOET-BVAGGSTKSA-N
XLogP3.73
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,5R)-5-(1-benzylpyrazol-4-yl)-1-methyl-4-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-2-one
CID 128994461
N-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-cyclobutylacetamide
CID 128966649
1-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2,3-dimethylguanidine
CID 120727833
N-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-5-methylfuran-2-carboxamide
CID 128966629
2-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methylamino]-2-phenylacetamide
CID 128968415
N-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-4-chloro-1H-pyrrole-2-carboxamide
CID 128966654
N-[[(2S,3R)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 166423322
(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(4-piperidin-1-ylphenyl)methylamino]methyl]pyrrolidin-2-one
CID 129003849
(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-[(1-benzofuran-2-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129005018
(4S,5R)-4-[[[(1S,2R)-2-benzylcyclopentyl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129337442
(4S,5R)-4-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129005138

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(1-benzylpyrazol-4-yl)-4-[(2,3-dihydro-1H-inden-5-ylmethylamino)methyl]-1-methylpyrrolidin-2-one?
The IUPAC name of (4R,5S)-5-(1-benzylpyrazol-4-yl)-4-[(2,3-dihydro-1H-inden-5-ylmethylamino)methyl]-1-methylpyrrolidin-2-one (CID 166384742) is (4R,5S)-5-(1-benzylpyrazol-4-yl)-4-[(2,3-dihydro-1H-inden-5-ylmethylamino)methyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-5-(1-benzylpyrazol-4-yl)-4-[(2,3-dihydro-1H-inden-5-ylmethylamino)methyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (4R,5S)-5-(1-benzylpyrazol-4-yl)-4-[(2,3-dihydro-1H-inden-5-ylmethylamino)methyl]-1-methylpyrrolidin-2-one is CN1C(=O)C[C@H](CNCc2ccc3c(c2)CCC3)[C@H]1c1cnn(Cc2ccccc2)c1.
What is the InChIKey of (4R,5S)-5-(1-benzylpyrazol-4-yl)-4-[(2,3-dihydro-1H-inden-5-ylmethylamino)methyl]-1-methylpyrrolidin-2-one?
The InChIKey is HLARYACTTXBOET-BVAGGSTKSA-N. The full InChI is InChI=1S/C26H30N4O/c1-29-25(31)13-23(15-27-14-20-10-11-21-8-5-9-22(21)12-20)26(29)24-16-28-30(18-24)17-19-6-3-2-4-7-19/h2-4,6-7,10-12,16,18,23,26-27H,5,8-9,13-15,17H2,1H3/t23-,26+/m1/s1.
What are the key properties of (4R,5S)-5-(1-benzylpyrazol-4-yl)-4-[(2,3-dihydro-1H-inden-5-ylmethylamino)methyl]-1-methylpyrrolidin-2-one?
(4R,5S)-5-(1-benzylpyrazol-4-yl)-4-[(2,3-dihydro-1H-inden-5-ylmethylamino)methyl]-1-methylpyrrolidin-2-one has a molecular weight of 414.55 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-(1-benzylpyrazol-4-yl)-4-[(2,3-dihydro-1H-inden-5-ylmethylamino)methyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 166384742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).