(4S,5R)-4-[[(2,5-dimethylfuran-3-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one

C18H26N4O2 — CID 128992662

IUPAC(4S,5R)-4-[[(2,5-dimethylfuran-3-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one
SMILESCc1cc(CNC[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2C)c(C)o1
InChIInChI=1S/C18H26N4O2/c1-11-6-14(13(3)24-11)8-19-9-15-7-17(23)21(4)18(15)16-10-20-22(5)12(16)2/h6,10,15,18-19H,7-9H2,1-5H3/t15-,18+/m0/s1
InChIKeyKDWXVMXFMKXOAB-MAUKXSAKSA-N
MW330.43 g/mol
LogP2.25
Rot. Bonds5

About (4S,5R)-4-[[(2,5-dimethylfuran-3-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one

(4S,5R)-4-[[(2,5-dimethylfuran-3-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one (PubChem CID 128992662) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is (4S,5R)-4-[[(2,5-dimethylfuran-3-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[[(2,5-dimethylfuran-3-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one
PubChem CID128992662
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name(4S,5R)-4-[[(2,5-dimethylfuran-3-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one
SMILESCc1cc(CNC[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2C)c(C)o1
InChIInChI=1S/C18H26N4O2/c1-11-6-14(13(3)24-11)8-19-9-15-7-17(23)21(4)18(15)16-10-20-22(5)12(16)2/h6,10,15,18-19H,7-9H2,1-5H3/t15-,18+/m0/s1
InChIKeyKDWXVMXFMKXOAB-MAUKXSAKSA-N
XLogP2.25
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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)-4-[[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one
CID 128971848
(4S,5R)-4-[(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethylamino)methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one
CID 128997968
(4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methylpyrrolidin-2-one
CID 128991482
(4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[(pyrimidin-2-ylamino)methyl]pyrrolidin-2-one
CID 154803434
(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
(4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[(3S)-thiolan-3-yl]amino]methyl]pyrrolidin-2-one
CID 129341535
(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
(4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-4-[[1-(2-methoxyphenyl)propan-2-ylamino]methyl]-1-methylpyrrolidin-2-one
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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
1-(2,2-difluoroethyl)-N-[[(2S,3R)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-3-methylpyrazole-4-carboxamide
CID 164640012
1-[[(2S,3R)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-3-[(1S,2S)-2-phenylcyclobutyl]urea
CID 164639750

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[[(2,5-dimethylfuran-3-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one?
The IUPAC name of (4S,5R)-4-[[(2,5-dimethylfuran-3-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one (CID 128992662) is (4S,5R)-4-[[(2,5-dimethylfuran-3-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-4-[[(2,5-dimethylfuran-3-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one?
The canonical SMILES for (4S,5R)-4-[[(2,5-dimethylfuran-3-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one is Cc1cc(CNC[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2C)c(C)o1.
What is the InChIKey of (4S,5R)-4-[[(2,5-dimethylfuran-3-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one?
The InChIKey is KDWXVMXFMKXOAB-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-11-6-14(13(3)24-11)8-19-9-15-7-17(23)21(4)18(15)16-10-20-22(5)12(16)2/h6,10,15,18-19H,7-9H2,1-5H3/t15-,18+/m0/s1.
What are the key properties of (4S,5R)-4-[[(2,5-dimethylfuran-3-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one?
(4S,5R)-4-[[(2,5-dimethylfuran-3-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one has a molecular weight of 330.43 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[[(2,5-dimethylfuran-3-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 128992662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).