(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]pyrrolidin-2-one

C22H32N6O — CID 138015924

IUPAC(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]pyrrolidin-2-one
SMILESCc1c([C@@H]2[C@@H](CNC3CCN(Cc4ccncc4)CC3)CC(=O)N2C)cnn1C
InChIInChI=1S/C22H32N6O/c1-16-20(14-25-27(16)3)22-18(12-21(29)26(22)2)13-24-19-6-10-28(11-7-19)15-17-4-8-23-9-5-17/h4-5,8-9,14,18-19,22,24H,6-7,10-13,15H2,1-3H3/t18-,22+/m1/s1
InChIKeyQZHCBMRACXPLJX-GCJKJVERSA-N
MW396.54 g/mol
LogP1.90
Rot. Bonds6

About (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]pyrrolidin-2-one

(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]pyrrolidin-2-one (PubChem CID 138015924) has the molecular formula C22H32N6O and a molecular weight of 396.54 g/mol. Its IUPAC name is (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]pyrrolidin-2-one
PubChem CID138015924
Molecular FormulaC22H32N6O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC Name(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]pyrrolidin-2-one
SMILESCc1c([C@@H]2[C@@H](CNC3CCN(Cc4ccncc4)CC3)CC(=O)N2C)cnn1C
InChIInChI=1S/C22H32N6O/c1-16-20(14-25-27(16)3)22-18(12-21(29)26(22)2)13-24-19-6-10-28(11-7-19)15-17-4-8-23-9-5-17/h4-5,8-9,14,18-19,22,24H,6-7,10-13,15H2,1-3H3/t18-,22+/m1/s1
InChIKeyQZHCBMRACXPLJX-GCJKJVERSA-N
XLogP1.90
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[(3S)-thiolan-3-yl]amino]methyl]pyrrolidin-2-one
CID 129341535
(4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[(pyrimidin-2-ylamino)methyl]pyrrolidin-2-one
CID 154803434
(4S,5R)-4-[[[(1S,6R,7S)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one
CID 129335154
N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]-1-(pyridin-4-ylmethyl)piperidin-4-amine
CID 128976187
1-[[(2S,3R)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-3-[(1S,2S)-2-phenylcyclobutyl]urea
CID 164639750
(4S,5R)-4-[[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one
CID 128971848
(4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methylpyrrolidin-2-one
CID 128991482
N-[[(2S,3R)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 138015949
(4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-4-[[1-(2-methoxyphenyl)propan-2-ylamino]methyl]-1-methylpyrrolidin-2-one
CID 128998594
1-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 120603067
(4S,5R)-4-[[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one
CID 128992176
(4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 129340364

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]pyrrolidin-2-one?
The IUPAC name of (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]pyrrolidin-2-one (CID 138015924) is (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]pyrrolidin-2-one?
The canonical SMILES for (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]pyrrolidin-2-one is Cc1c([C@@H]2[C@@H](CNC3CCN(Cc4ccncc4)CC3)CC(=O)N2C)cnn1C.
What is the InChIKey of (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]pyrrolidin-2-one?
The InChIKey is QZHCBMRACXPLJX-GCJKJVERSA-N. The full InChI is InChI=1S/C22H32N6O/c1-16-20(14-25-27(16)3)22-18(12-21(29)26(22)2)13-24-19-6-10-28(11-7-19)15-17-4-8-23-9-5-17/h4-5,8-9,14,18-19,22,24H,6-7,10-13,15H2,1-3H3/t18-,22+/m1/s1.
What are the key properties of (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]pyrrolidin-2-one?
(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]pyrrolidin-2-one has a molecular weight of 396.54 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 138015924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).