(3S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4,4-difluoropiperidin-1-yl)-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

C37H45Cl2F2N7O2 — CID 59710095

IUPAC(3S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4,4-difluoropiperidin-1-yl)-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-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(Cl)cc4Cl)c(N4CCC(F)(F)CC4)nc3c2)N2CC(=O)N[C@@H](C)C2)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C37H45Cl2F2N7O2/c1-21-19-47(20-32(49)42-21)34(44-30-16-24-15-28(22(30)2)36(24,3)4)43-26-7-8-27-31(18-26)45-35(46-13-10-37(40,41)11-14-46)48(33(27)50)12-9-23-5-6-25(38)17-29(23)39/h5-8,17-18,21-22,24,28,30H,9-16,19-20H2,1-4H3,(H,42,49)(H,43,44)/t21-,22-,24-,28+,30-/m0/s1
InChIKeyKRPMMKCKRQLHRF-WAXRFDDRSA-N
MW728.72 g/mol
LogP6.84
Rot. Bonds6

About (3S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4,4-difluoropiperidin-1-yl)-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

(3S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4,4-difluoropiperidin-1-yl)-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 59710095) has the molecular formula C37H45Cl2F2N7O2 and a molecular weight of 728.72 g/mol. Its IUPAC name is (3S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4,4-difluoropiperidin-1-yl)-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name(3S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4,4-difluoropiperidin-1-yl)-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
PubChem CID59710095
Molecular FormulaC37H45Cl2F2N7O2
Molecular Weight728.72 g/mol
Exact Mass727.30
IUPAC Name(3S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4,4-difluoropiperidin-1-yl)-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-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(Cl)cc4Cl)c(N4CCC(F)(F)CC4)nc3c2)N2CC(=O)N[C@@H](C)C2)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C37H45Cl2F2N7O2/c1-21-19-47(20-32(49)42-21)34(44-30-16-24-15-28(22(30)2)36(24,3)4)43-26-7-8-27-31(18-26)45-35(46-13-10-37(40,41)11-14-46)48(33(27)50)12-9-23-5-6-25(38)17-29(23)39/h5-8,17-18,21-22,24,28,30H,9-16,19-20H2,1-4H3,(H,42,49)(H,43,44)/t21-,22-,24-,28+,30-/m0/s1
InChIKeyKRPMMKCKRQLHRF-WAXRFDDRSA-N
XLogP6.84
TPSA94.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.72
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4,4-difluoropiperidin-1-yl)-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-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-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4,4-difluoropiperidin-1-yl)-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The IUPAC name of (3S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4,4-difluoropiperidin-1-yl)-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 59710095) is (3S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4,4-difluoropiperidin-1-yl)-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-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-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4,4-difluoropiperidin-1-yl)-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The canonical SMILES for (3S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4,4-difluoropiperidin-1-yl)-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-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(Cl)cc4Cl)c(N4CCC(F)(F)CC4)nc3c2)N2CC(=O)N[C@@H](C)C2)C[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of (3S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4,4-difluoropiperidin-1-yl)-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The InChIKey is KRPMMKCKRQLHRF-WAXRFDDRSA-N. The full InChI is InChI=1S/C37H45Cl2F2N7O2/c1-21-19-47(20-32(49)42-21)34(44-30-16-24-15-28(22(30)2)36(24,3)4)43-26-7-8-27-31(18-26)45-35(46-13-10-37(40,41)11-14-46)48(33(27)50)12-9-23-5-6-25(38)17-29(23)39/h5-8,17-18,21-22,24,28,30H,9-16,19-20H2,1-4H3,(H,42,49)(H,43,44)/t21-,22-,24-,28+,30-/m0/s1.
What are the key properties of (3S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4,4-difluoropiperidin-1-yl)-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
(3S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4,4-difluoropiperidin-1-yl)-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 728.72 g/mol, XLogP of 6.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4,4-difluoropiperidin-1-yl)-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 59710095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).