(4S,5R)-4-[[[(2S)-4-(furan-2-yl)butan-2-yl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one

C18H26N4O2 — CID 129336064

IUPAC(4S,5R)-4-[[[(2S)-4-(furan-2-yl)butan-2-yl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESC[C@@H](CCc1ccco1)NC[C@@H]1CC(=O)N(C)[C@H]1c1cnn(C)c1
InChIInChI=1S/C18H26N4O2/c1-13(6-7-16-5-4-8-24-16)19-10-14-9-17(23)22(3)18(14)15-11-20-21(2)12-15/h4-5,8,11-14,18-19H,6-7,9-10H2,1-3H3/t13-,14-,18+/m0/s1
InChIKeyQCMRVMPICLYSCG-SUNYJGFJSA-N
MW330.43 g/mol
LogP2.14
Rot. Bonds7

About (4S,5R)-4-[[[(2S)-4-(furan-2-yl)butan-2-yl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one

(4S,5R)-4-[[[(2S)-4-(furan-2-yl)butan-2-yl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 129336064) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is (4S,5R)-4-[[[(2S)-4-(furan-2-yl)butan-2-yl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[[[(2S)-4-(furan-2-yl)butan-2-yl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID129336064
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name(4S,5R)-4-[[[(2S)-4-(furan-2-yl)butan-2-yl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESC[C@@H](CCc1ccco1)NC[C@@H]1CC(=O)N(C)[C@H]1c1cnn(C)c1
InChIInChI=1S/C18H26N4O2/c1-13(6-7-16-5-4-8-24-16)19-10-14-9-17(23)22(3)18(14)15-11-20-21(2)12-15/h4-5,8,11-14,18-19H,6-7,9-10H2,1-3H3/t13-,14-,18+/m0/s1
InChIKeyQCMRVMPICLYSCG-SUNYJGFJSA-N
XLogP2.14
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(furan-2-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]butan-2-amine
CID 80682006
(4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129005018
(2R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-(furan-2-yl)butan-2-amine
CID 129343227
(4S,5R)-4-[(1,3-benzodioxol-4-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129005167
1-[2-(furan-2-yl)ethyl]-3-[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 110051019
4-(furan-2-yl)-N-[(2-methylcyclohexyl)methyl]butan-2-amine
CID 55013434
(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(4-piperidin-1-ylphenyl)methylamino]methyl]pyrrolidin-2-one
CID 129003849
(4S,5R)-4-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129005138
(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)-1-methyl-4-[[(3-methyl-5-phenylcyclohexyl)amino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 128996070
N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-4-(furan-2-yl)butan-2-amine
CID 128976319
(4S,5R)-4-[[[(1S,2R)-2-benzylcyclopentyl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129337442

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[[[(2S)-4-(furan-2-yl)butan-2-yl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (4S,5R)-4-[[[(2S)-4-(furan-2-yl)butan-2-yl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one (CID 129336064) is (4S,5R)-4-[[[(2S)-4-(furan-2-yl)butan-2-yl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-4-[[[(2S)-4-(furan-2-yl)butan-2-yl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-4-[[[(2S)-4-(furan-2-yl)butan-2-yl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one is C[C@@H](CCc1ccco1)NC[C@@H]1CC(=O)N(C)[C@H]1c1cnn(C)c1.
What is the InChIKey of (4S,5R)-4-[[[(2S)-4-(furan-2-yl)butan-2-yl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is QCMRVMPICLYSCG-SUNYJGFJSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-13(6-7-16-5-4-8-24-16)19-10-14-9-17(23)22(3)18(14)15-11-20-21(2)12-15/h4-5,8,11-14,18-19H,6-7,9-10H2,1-3H3/t13-,14-,18+/m0/s1.
What are the key properties of (4S,5R)-4-[[[(2S)-4-(furan-2-yl)butan-2-yl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
(4S,5R)-4-[[[(2S)-4-(furan-2-yl)butan-2-yl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 330.43 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[[[(2S)-4-(furan-2-yl)butan-2-yl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 129336064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).