(3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

C39H48FN7O2 — CID 70897781

IUPAC(3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILESCC[C@H]1CN(/C(=N\[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)Nc2ccc3c(=O)n(CCc4ccc(OC)cc4F)c(-c4ccncc4)nc3c2)CCN1
InChIInChI=1S/C39H48FN7O2/c1-6-28-23-46(18-16-42-28)38(45-34-20-27-19-32(24(34)2)39(27,3)4)43-29-8-10-31-35(21-29)44-36(26-11-14-41-15-12-26)47(37(31)48)17-13-25-7-9-30(49-5)22-33(25)40/h7-12,14-15,21-22,24,27-28,32,34,42H,6,13,16-20,23H2,1-5H3,(H,43,45)/t24-,27+,28-,32-,34-/m0/s1
InChIKeyBNXQICIENXDYAO-OXYLPQQYSA-N
MW665.86 g/mol
LogP6.37
Rot. Bonds8

About (3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

(3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 70897781) has the molecular formula C39H48FN7O2 and a molecular weight of 665.86 g/mol. Its IUPAC name is (3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name(3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
PubChem CID70897781
Molecular FormulaC39H48FN7O2
Molecular Weight665.86 g/mol
Exact Mass665.39
IUPAC Name(3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILESCC[C@H]1CN(/C(=N\[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)Nc2ccc3c(=O)n(CCc4ccc(OC)cc4F)c(-c4ccncc4)nc3c2)CCN1
InChIInChI=1S/C39H48FN7O2/c1-6-28-23-46(18-16-42-28)38(45-34-20-27-19-32(24(34)2)39(27,3)4)43-29-8-10-31-35(21-29)44-36(26-11-14-41-15-12-26)47(37(31)48)17-13-25-7-9-30(49-5)22-33(25)40/h7-12,14-15,21-22,24,27-28,32,34,42H,6,13,16-20,23H2,1-5H3,(H,43,45)/t24-,27+,28-,32-,34-/m0/s1
InChIKeyBNXQICIENXDYAO-OXYLPQQYSA-N
XLogP6.37
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.86
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide with MolForge

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Launch Full Analysis

Related Compounds

(3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-3-(fluoromethyl)-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 68594137
(3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-(1H-imidazol-2-yl)-4-oxoquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 136511450
(3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 46188568
(3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 58620036
(3R)-3-(difluoromethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyrazin-2-ylquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 69208102
(3R,5S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide
CID 69208060
(3S)-4-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 70897682
(3S)-N-[2-[2-(2-fluoro-4-methoxyphenyl)ethyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 21027502
(3S)-4-(cyanomethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 59710201
(3S)-3-tert-butyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 69061595
(3S)-N-[2-[6-(dimethylamino)-3-pyridinyl]-3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-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 59710105
(3S)-N-[3-[2-(4-fluorophenyl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 59710156

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The IUPAC name of (3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 70897781) is (3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.
What is the SMILES notation for (3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The canonical SMILES for (3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is CC[C@H]1CN(/C(=N\[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)Nc2ccc3c(=O)n(CCc4ccc(OC)cc4F)c(-c4ccncc4)nc3c2)CCN1.
What is the InChIKey of (3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The InChIKey is BNXQICIENXDYAO-OXYLPQQYSA-N. The full InChI is InChI=1S/C39H48FN7O2/c1-6-28-23-46(18-16-42-28)38(45-34-20-27-19-32(24(34)2)39(27,3)4)43-29-8-10-31-35(21-29)44-36(26-11-14-41-15-12-26)47(37(31)48)17-13-25-7-9-30(49-5)22-33(25)40/h7-12,14-15,21-22,24,27-28,32,34,42H,6,13,16-20,23H2,1-5H3,(H,43,45)/t24-,27+,28-,32-,34-/m0/s1.
What are the key properties of (3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
(3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 665.86 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 70897781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).