1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one

C29H39FN6O2 — CID 155364119

IUPAC1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one
SMILES[H]/N=C(/C=C1C(=N\[H])\C(C)(C)CN\1C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CC(C)=C(C)C1=O)Cc1ccc(F)cc1
InChIInChI=1S/C29H39FN6O2/c1-18-13-35(28(38)20(18)3)15-24-12-33-19(2)14-34(24)16-26(37)36-17-29(4,5)27(32)25(36)11-23(31)10-21-6-8-22(30)9-7-21/h6-9,11,19,24,31-33H,10,12-17H2,1-5H3/b25-11+,31-23+,32-27-/t19-,24-/m1/s1
InChIKeyNHYKRGRWEQRMPH-JXRQNQJLSA-N
MW522.67 g/mol
LogP3.00
Rot. Bonds7

About 1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one

1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one (PubChem CID 155364119) has the molecular formula C29H39FN6O2 and a molecular weight of 522.67 g/mol. Its IUPAC name is 1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one
PubChem CID155364119
Molecular FormulaC29H39FN6O2
Molecular Weight522.67 g/mol
Exact Mass522.31
IUPAC Name1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one
SMILES[H]/N=C(/C=C1C(=N\[H])\C(C)(C)CN\1C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CC(C)=C(C)C1=O)Cc1ccc(F)cc1
InChIInChI=1S/C29H39FN6O2/c1-18-13-35(28(38)20(18)3)15-24-12-33-19(2)14-34(24)16-26(37)36-17-29(4,5)27(32)25(36)11-23(31)10-21-6-8-22(30)9-7-21/h6-9,11,19,24,31-33H,10,12-17H2,1-5H3/b25-11+,31-23+,32-27-/t19-,24-/m1/s1
InChIKeyNHYKRGRWEQRMPH-JXRQNQJLSA-N
XLogP3.00
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one?
The IUPAC name of 1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one (CID 155364119) is 1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one?
The canonical SMILES for 1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one is [H]/N=C(/C=C1C(=N\[H])\C(C)(C)CN\1C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CC(C)=C(C)C1=O)Cc1ccc(F)cc1.
What is the InChIKey of 1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one?
The InChIKey is NHYKRGRWEQRMPH-JXRQNQJLSA-N. The full InChI is InChI=1S/C29H39FN6O2/c1-18-13-35(28(38)20(18)3)15-24-12-33-19(2)14-34(24)16-26(37)36-17-29(4,5)27(32)25(36)11-23(31)10-21-6-8-22(30)9-7-21/h6-9,11,19,24,31-33H,10,12-17H2,1-5H3/b25-11+,31-23+,32-27-/t19-,24-/m1/s1.
What are the key properties of 1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one?
1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one has a molecular weight of 522.67 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one is sourced from PubChem (CID 155364119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).