(3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxoisoquinolin-6-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

C33H41F2N5O — CID 58620047

IUPAC(3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxoisoquinolin-6-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILESC[C@@H]1[C@@H](/N=C(/Nc2ccc3c(=O)n(CCc4ccc(F)cc4F)ccc3c2)N2CCN[C@@H](C)C2)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C33H41F2N5O/c1-20-19-40(14-11-36-20)32(38-30-17-24-16-28(21(30)2)33(24,3)4)37-26-7-8-27-23(15-26)10-13-39(31(27)41)12-9-22-5-6-25(34)18-29(22)35/h5-8,10,13,15,18,20-21,24,28,30,36H,9,11-12,14,16-17,19H2,1-4H3,(H,37,38)/t20-,21-,24-,28+,30-/m0/s1
InChIKeyVGKJILBIUSTZMB-YOZIIKJPSA-N
MW561.72 g/mol
LogP5.65
Rot. Bonds5

About (3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxoisoquinolin-6-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

(3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxoisoquinolin-6-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 58620047) has the molecular formula C33H41F2N5O and a molecular weight of 561.72 g/mol. Its IUPAC name is (3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxoisoquinolin-6-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name(3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxoisoquinolin-6-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
PubChem CID58620047
Molecular FormulaC33H41F2N5O
Molecular Weight561.72 g/mol
Exact Mass561.33
IUPAC Name(3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxoisoquinolin-6-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILESC[C@@H]1[C@@H](/N=C(/Nc2ccc3c(=O)n(CCc4ccc(F)cc4F)ccc3c2)N2CCN[C@@H](C)C2)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C33H41F2N5O/c1-20-19-40(14-11-36-20)32(38-30-17-24-16-28(21(30)2)33(24,3)4)37-26-7-8-27-23(15-26)10-13-39(31(27)41)12-9-22-5-6-25(34)18-29(22)35/h5-8,10,13,15,18,20-21,24,28,30,36H,9,11-12,14,16-17,19H2,1-4H3,(H,37,38)/t20-,21-,24-,28+,30-/m0/s1
InChIKeyVGKJILBIUSTZMB-YOZIIKJPSA-N
XLogP5.65
TPSA61.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.72
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxoisoquinolin-6-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxoisoquinolin-6-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The IUPAC name of (3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxoisoquinolin-6-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 58620047) is (3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxoisoquinolin-6-yl]-3-methyl-N'-[(1R,2S,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-(2,4-difluorophenyl)ethyl]-1-oxoisoquinolin-6-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The canonical SMILES for (3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxoisoquinolin-6-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is C[C@@H]1[C@@H](/N=C(/Nc2ccc3c(=O)n(CCc4ccc(F)cc4F)ccc3c2)N2CCN[C@@H](C)C2)C[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of (3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxoisoquinolin-6-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The InChIKey is VGKJILBIUSTZMB-YOZIIKJPSA-N. The full InChI is InChI=1S/C33H41F2N5O/c1-20-19-40(14-11-36-20)32(38-30-17-24-16-28(21(30)2)33(24,3)4)37-26-7-8-27-23(15-26)10-13-39(31(27)41)12-9-22-5-6-25(34)18-29(22)35/h5-8,10,13,15,18,20-21,24,28,30,36H,9,11-12,14,16-17,19H2,1-4H3,(H,37,38)/t20-,21-,24-,28+,30-/m0/s1.
What are the key properties of (3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxoisoquinolin-6-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
(3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxoisoquinolin-6-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 561.72 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxoisoquinolin-6-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 58620047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).