(3S)-N-[2-[2-(2-fluoro-4-methylphenyl)ethyl]-1-oxo-3H-isoindol-5-yl]-3-methyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

C33H44FN5O — CID 69291181

IUPAC(3S)-N-[2-[2-(2-fluoro-4-methylphenyl)ethyl]-1-oxo-3H-isoindol-5-yl]-3-methyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILESCc1ccc(CCN2Cc3cc(N/C(=N/[C@H]4C[C@@H]5C[C@@H]([C@H]4C)C5(C)C)N4CCN[C@@H](C)C4)ccc3C2=O)c(F)c1
InChIInChI=1S/C33H44FN5O/c1-20-6-7-23(29(34)14-20)10-12-38-19-24-15-26(8-9-27(24)31(38)40)36-32(39-13-11-35-21(2)18-39)37-30-17-25-16-28(22(30)3)33(25,4)5/h6-9,14-15,21-22,25,28,30,35H,10-13,16-19H2,1-5H3,(H,36,37)/t21-,22+,25-,28-,30-/m0/s1
InChIKeyILZCJFVWXOCNGL-SSVUIMOPSA-N
MW545.75 g/mol
LogP5.46
Rot. Bonds5

About (3S)-N-[2-[2-(2-fluoro-4-methylphenyl)ethyl]-1-oxo-3H-isoindol-5-yl]-3-methyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

(3S)-N-[2-[2-(2-fluoro-4-methylphenyl)ethyl]-1-oxo-3H-isoindol-5-yl]-3-methyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 69291181) has the molecular formula C33H44FN5O and a molecular weight of 545.75 g/mol. Its IUPAC name is (3S)-N-[2-[2-(2-fluoro-4-methylphenyl)ethyl]-1-oxo-3H-isoindol-5-yl]-3-methyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name(3S)-N-[2-[2-(2-fluoro-4-methylphenyl)ethyl]-1-oxo-3H-isoindol-5-yl]-3-methyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
PubChem CID69291181
Molecular FormulaC33H44FN5O
Molecular Weight545.75 g/mol
Exact Mass545.35
IUPAC Name(3S)-N-[2-[2-(2-fluoro-4-methylphenyl)ethyl]-1-oxo-3H-isoindol-5-yl]-3-methyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILESCc1ccc(CCN2Cc3cc(N/C(=N/[C@H]4C[C@@H]5C[C@@H]([C@H]4C)C5(C)C)N4CCN[C@@H](C)C4)ccc3C2=O)c(F)c1
InChIInChI=1S/C33H44FN5O/c1-20-6-7-23(29(34)14-20)10-12-38-19-24-15-26(8-9-27(24)31(38)40)36-32(39-13-11-35-21(2)18-39)37-30-17-25-16-28(22(30)3)33(25,4)5/h6-9,14-15,21-22,25,28,30,35H,10-13,16-19H2,1-5H3,(H,36,37)/t21-,22+,25-,28-,30-/m0/s1
InChIKeyILZCJFVWXOCNGL-SSVUIMOPSA-N
XLogP5.46
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.75
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[2-(2-fluoro-4-methylphenyl)ethyl]-1-oxo-3H-isoindol-5-yl]-3-methyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The IUPAC name of (3S)-N-[2-[2-(2-fluoro-4-methylphenyl)ethyl]-1-oxo-3H-isoindol-5-yl]-3-methyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 69291181) is (3S)-N-[2-[2-(2-fluoro-4-methylphenyl)ethyl]-1-oxo-3H-isoindol-5-yl]-3-methyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.
What is the SMILES notation for (3S)-N-[2-[2-(2-fluoro-4-methylphenyl)ethyl]-1-oxo-3H-isoindol-5-yl]-3-methyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The canonical SMILES for (3S)-N-[2-[2-(2-fluoro-4-methylphenyl)ethyl]-1-oxo-3H-isoindol-5-yl]-3-methyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is Cc1ccc(CCN2Cc3cc(N/C(=N/[C@H]4C[C@@H]5C[C@@H]([C@H]4C)C5(C)C)N4CCN[C@@H](C)C4)ccc3C2=O)c(F)c1.
What is the InChIKey of (3S)-N-[2-[2-(2-fluoro-4-methylphenyl)ethyl]-1-oxo-3H-isoindol-5-yl]-3-methyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The InChIKey is ILZCJFVWXOCNGL-SSVUIMOPSA-N. The full InChI is InChI=1S/C33H44FN5O/c1-20-6-7-23(29(34)14-20)10-12-38-19-24-15-26(8-9-27(24)31(38)40)36-32(39-13-11-35-21(2)18-39)37-30-17-25-16-28(22(30)3)33(25,4)5/h6-9,14-15,21-22,25,28,30,35H,10-13,16-19H2,1-5H3,(H,36,37)/t21-,22+,25-,28-,30-/m0/s1.
What are the key properties of (3S)-N-[2-[2-(2-fluoro-4-methylphenyl)ethyl]-1-oxo-3H-isoindol-5-yl]-3-methyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
(3S)-N-[2-[2-(2-fluoro-4-methylphenyl)ethyl]-1-oxo-3H-isoindol-5-yl]-3-methyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 545.75 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[2-(2-fluoro-4-methylphenyl)ethyl]-1-oxo-3H-isoindol-5-yl]-3-methyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 69291181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).