(4S,5R)-4-[[[(2S,6S)-2,6-dimethyloxan-4-yl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one

C19H32N4O3 — CID 129336777

IUPAC(4S,5R)-4-[[[(2S,6S)-2,6-dimethyloxan-4-yl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCOCCN1C(=O)C[C@@H](CNC2C[C@H](C)O[C@@H](C)C2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C19H32N4O3/c1-13-7-17(8-14(2)26-13)20-10-15-9-18(24)23(5-6-25-4)19(15)16-11-21-22(3)12-16/h11-15,17,19-20H,5-10H2,1-4H3/t13-,14-,15-,19+/m0/s1
InChIKeyRFLRJTWTZOTDPO-XMDUPGNXSA-N
MW364.49 g/mol
LogP1.50
Rot. Bonds7

About (4S,5R)-4-[[[(2S,6S)-2,6-dimethyloxan-4-yl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one

(4S,5R)-4-[[[(2S,6S)-2,6-dimethyloxan-4-yl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 129336777) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is (4S,5R)-4-[[[(2S,6S)-2,6-dimethyloxan-4-yl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[[[(2S,6S)-2,6-dimethyloxan-4-yl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID129336777
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC Name(4S,5R)-4-[[[(2S,6S)-2,6-dimethyloxan-4-yl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCOCCN1C(=O)C[C@@H](CNC2C[C@H](C)O[C@@H](C)C2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C19H32N4O3/c1-13-7-17(8-14(2)26-13)20-10-15-9-18(24)23(5-6-25-4)19(15)16-11-21-22(3)12-16/h11-15,17,19-20H,5-10H2,1-4H3/t13-,14-,15-,19+/m0/s1
InChIKeyRFLRJTWTZOTDPO-XMDUPGNXSA-N
XLogP1.50
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S,5R)-4-[[[(2S,6S)-2,6-dimethyloxan-4-yl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[[[(2S,6S)-2,6-dimethyloxan-4-yl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (4S,5R)-4-[[[(2S,6S)-2,6-dimethyloxan-4-yl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one (CID 129336777) is (4S,5R)-4-[[[(2S,6S)-2,6-dimethyloxan-4-yl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-4-[[[(2S,6S)-2,6-dimethyloxan-4-yl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-4-[[[(2S,6S)-2,6-dimethyloxan-4-yl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one is COCCN1C(=O)C[C@@H](CNC2C[C@H](C)O[C@@H](C)C2)[C@@H]1c1cnn(C)c1.
What is the InChIKey of (4S,5R)-4-[[[(2S,6S)-2,6-dimethyloxan-4-yl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is RFLRJTWTZOTDPO-XMDUPGNXSA-N. The full InChI is InChI=1S/C19H32N4O3/c1-13-7-17(8-14(2)26-13)20-10-15-9-18(24)23(5-6-25-4)19(15)16-11-21-22(3)12-16/h11-15,17,19-20H,5-10H2,1-4H3/t13-,14-,15-,19+/m0/s1.
What are the key properties of (4S,5R)-4-[[[(2S,6S)-2,6-dimethyloxan-4-yl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
(4S,5R)-4-[[[(2S,6S)-2,6-dimethyloxan-4-yl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 364.49 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[[[(2S,6S)-2,6-dimethyloxan-4-yl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 129336777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).