(4S,5R)-1-methyl-4-[[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one

C22H30N4O — CID 129331746

IUPAC(4S,5R)-1-methyl-4-[[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
SMILESCc1nn(C)c(C)c1[C@H]1[C@H](CN[C@H]2CCc3ccccc3C2)CC(=O)N1C
InChIInChI=1S/C22H30N4O/c1-14-21(15(2)26(4)24-14)22-18(12-20(27)25(22)3)13-23-19-10-9-16-7-5-6-8-17(16)11-19/h5-8,18-19,22-23H,9-13H2,1-4H3/t18-,19-,22+/m0/s1
InChIKeyJYGWJPKXFRYJLQ-CNNODRBYSA-N
MW366.51 g/mol
LogP2.70
Rot. Bonds4

About (4S,5R)-1-methyl-4-[[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one

(4S,5R)-1-methyl-4-[[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 129331746) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is (4S,5R)-1-methyl-4-[[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-1-methyl-4-[[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID129331746
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name(4S,5R)-1-methyl-4-[[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
SMILESCc1nn(C)c(C)c1[C@H]1[C@H](CN[C@H]2CCc3ccccc3C2)CC(=O)N1C
InChIInChI=1S/C22H30N4O/c1-14-21(15(2)26(4)24-14)22-18(12-20(27)25(22)3)13-23-19-10-9-16-7-5-6-8-17(16)11-19/h5-8,18-19,22-23H,9-13H2,1-4H3/t18-,19-,22+/m0/s1
InChIKeyJYGWJPKXFRYJLQ-CNNODRBYSA-N
XLogP2.70
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,5R)-4-[(1-benzothiophen-3-ylmethylamino)methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 128992528
(4S,5R)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 128991501
(4S,5R)-1-methyl-4-[(1,3-thiazol-4-ylmethylamino)methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 128965855
(4S,5R)-4-[[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 128965031
(4S,5R)-1-methyl-4-[[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylamino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 129330109
(4S,5R)-4-[[(5-fluoroquinolin-8-yl)methylamino]methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 128998978
5-[[(2R,3S)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile
CID 129004599
(4S,5R)-1-methyl-4-[[(4-methyloxan-4-yl)methylamino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 154753404
N-(2,3-dihydro-1H-inden-2-yl)-1,3,5-trimethylpyrazol-4-amine
CID 43512913
(4R,5S)-1-methyl-4-[2-(2H-triazol-4-yl)ethylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 138057953
N-[2-(1-methylimidazol-2-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 61211277
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CID 43775224

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-methyl-4-[[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (4S,5R)-1-methyl-4-[[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one (CID 129331746) is (4S,5R)-1-methyl-4-[[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-1-methyl-4-[[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-1-methyl-4-[[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one is Cc1nn(C)c(C)c1[C@H]1[C@H](CN[C@H]2CCc3ccccc3C2)CC(=O)N1C.
What is the InChIKey of (4S,5R)-1-methyl-4-[[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is JYGWJPKXFRYJLQ-CNNODRBYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-14-21(15(2)26(4)24-14)22-18(12-20(27)25(22)3)13-23-19-10-9-16-7-5-6-8-17(16)11-19/h5-8,18-19,22-23H,9-13H2,1-4H3/t18-,19-,22+/m0/s1.
What are the key properties of (4S,5R)-1-methyl-4-[[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
(4S,5R)-1-methyl-4-[[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 366.51 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-methyl-4-[[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 129331746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).